Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

Benson M Kariuki; Patrizia Calcagno; Kenneth D M Harris; Douglas Philp; Roy L Johnston

doi:10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

Benson M Kariuki, Patrizia Calcagno, Kenneth D M Harris, Douglas Philp, Roy L Johnston

Chemistry

Research output: Contribution to journal › Article › peer-review

60 Citations (Scopus)

Abstract

The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph2 P(O)(CH2 )7 P(O)Ph2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.

Original language	English
Pages (from-to)	831-835
Number of pages	5
Journal	Angewandte Chemie (International Edition)
Volume	38
Issue number	6
DOIs	https://doi.org/10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6
Publication status	Published - 15 Mar 1999

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10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

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Kariuki, B. M., Calcagno, P., Harris, K. D. M., Philp, D., & Johnston, R. L. (1999). Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles. Angewandte Chemie (International Edition) , 38(6), 831-835. https://doi.org/10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

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title = "Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles",

abstract = "The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph2 P(O)(CH2 )7 P(O)Ph2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.",

author = "Kariuki, {Benson M} and Patrizia Calcagno and Harris, {Kenneth D M} and Douglas Philp and Johnston, {Roy L}",

note = "{\textcopyright} 1999 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.",

year = "1999",

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Kariuki, BM, Calcagno, P, Harris, KDM, Philp, D & Johnston, RL 1999, 'Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles', Angewandte Chemie (International Edition) , vol. 38, no. 6, pp. 831-835. https://doi.org/10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles. / Kariuki, Benson M; Calcagno, Patrizia; Harris, Kenneth D M et al.
In: Angewandte Chemie (International Edition) , Vol. 38, No. 6, 15.03.1999, p. 831-835.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

AU - Kariuki, Benson M

AU - Calcagno, Patrizia

AU - Harris, Kenneth D M

AU - Philp, Douglas

AU - Johnston, Roy L

PY - 1999/3/15

Y1 - 1999/3/15

N2 - The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph2 P(O)(CH2 )7 P(O)Ph2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.

AB - The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph2 P(O)(CH2 )7 P(O)Ph2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.

U2 - 10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

DO - 10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6

M3 - Article

C2 - 29711787

SN - 1433-7851

VL - 38

SP - 831

EP - 835

JO - Angewandte Chemie (International Edition)

JF - Angewandte Chemie (International Edition)

IS - 6

ER -

Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

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