Crystallography Open Database

Information card for entry 7210438

Preview

Coordinates	7210438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Cl N O S
Calculated formula	C21 H12 Cl N O S
SMILES	S1c2c(C3C4=C(OC(/C=3C1)=C\C#N)Cc1ccccc41)cc(Cl)cc2
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	16.6265 ± 0.0017 Å
b	5.0888 ± 0.0004 Å
c	20.302 ± 0.0015 Å
α	90°
β	103.401 ± 0.008°
γ	90°
Cell volume	1671 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1899
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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