Crystallography Open Database

Information card for entry 7224639

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Structure parameters

Formula	C23 H17 N O S
Calculated formula	C23 H17 N O S
SMILES	S(c1c(/N=C/c2c3c(cccc3)ccc2O)cccc1)c1ccccc1
Title of publication	Selective oxidation of organic sulfides to sulfoxides using sugar derived cis-dioxo molybdenum(vi) complexes: kinetic and mechanistic studies
Authors of publication	Baig, Noorullah; Madduluri, Vimal Kumar; Sah, Ajay K.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	33
Pages of publication	28015
a	6.132 ± 0.002 Å
b	14.536 ± 0.005 Å
c	19.327 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1722.7 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.091
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.2693
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224639.cif
178327	2016-03-18	cif/ Adding structures of 7224639, 7224640 via cif-deposit CGI script.	7224639.cif