Crystallography Open Database

Information card for entry 7155025

Preview

Coordinates	7155025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Cl F3 N5 O3
Calculated formula	C28 H23 Cl F3 N5 O3
Title of publication	Modelling flavoenzymatic charge transfer events: development of catalytic indole deuteration strategies.
Authors of publication	Murray, Alexander T.; Challinor, Jonathan D.; Gulácsy, Christina E; Lujan, Cristina; Hatcher, Lauren E.; Pudney, Christopher R.; Raithby, Paul R.; John, Matthew P.; Carbery, David R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	15
Pages of publication	3787 - 3792
a	6.6629 ± 0.0007 Å
b	25.004 ± 0.003 Å
c	14.956 ± 0.002 Å
α	90°
β	97.81 ± 0.012°
γ	90°
Cell volume	2468.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.839
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182778 (current)	2016-05-06	cif/ Updating files of 7155024, 7155025 Original log message: Adding full bibliography for 7155024--7155025.cif.	7155025.cif
178317	2016-03-18	cif/ Adding structures of 7155024, 7155025 via cif-deposit CGI script.	7155025.cif