Crystallography Open Database

Information card for entry 4102864

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Structure parameters

Common name	6'-dehydroxyoxyluciferin
Formula	C10 H6 N2 O S2
Calculated formula	C10 H6 N2 O S2
SMILES	s1c2c(nc1c1scc(O)n1)cccc2
Title of publication	Spectral-Structural Effects of the Keto-Enol-Enolate and Phenol-Phenolate Equilibria of Oxyluciferin
Authors of publication	Panče Naumov; Manoj Kochunnoonny
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11566 - 11579
a	18.193 ± 0.004 Å
b	3.8471 ± 0.0008 Å
c	14.112 ± 0.003 Å
α	90°
β	91.958 ± 0.014°
γ	90°
Cell volume	987.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0647
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4102864.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102864.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102864.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102864.cif
25787	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102864 via cif-deposit CGI script.	4102864.cif