Crystallography Open Database

Information card for entry 7210437

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Structure parameters

Formula	C21 H13 N O S2
Calculated formula	C21 H13 N O S2
SMILES	S1c2ccccc2C2C3CSc4ccccc4C=3OC(/C=2C1)=C\C#N
Title of publication	Partially reduced thiochromene based oxathiahelicenes: crystallographic, computational and Hirschfeld surface analyses
Authors of publication	Kumar, Abhinav; Hüch, Volker; Ram, Vishnu Ji
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	35
Pages of publication	7019
a	7.354 ± 0.007 Å
b	10.16 ± 0.009 Å
c	11.44 ± 0.011 Å
α	106.88 ± 0.03°
β	98.32 ± 0.04°
γ	93.54 ± 0.04°
Cell volume	804.4 ± 1.3 Å³
Cell temperature	152 ± 2 K
Ambient diffraction temperature	152 ± 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	0.0484
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210437.cif
180435	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210437.cif
87624	2013-08-27	cif/ Adding structures of 7210435, 7210436, 7210437, 7210438 via cif-deposit CGI script.	7210437.cif