Crystallography Open Database

Information card for entry 7155024

Preview

Coordinates	7155024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H48 F6 N11 O5
Calculated formula	C69 H48 F6 N11 O5
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	11.4992 ± 0.0008 Å
b	13.2277 ± 0.0006 Å
c	20.0327 ± 0.001 Å
α	80.075 ± 0.004°
β	80.054 ± 0.005°
γ	76.358 ± 0.005°
Cell volume	2889 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.151
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2479
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	7155024.cif
178317	2016-03-18	cif/ Adding structures of 7155024, 7155025 via cif-deposit CGI script.	7155024.cif