Crystallography Open Database

Information card for entry 2102108

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Structure parameters

Formula	C7 H7 N O S
Calculated formula	C7 H7 N O S
SMILES	NC(=O)/C=C\c1cccs1
Title of publication	Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides
Authors of publication	Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	4
Pages of publication	682 - 689
a	20.243 ± 0.003 Å
b	9.087 ± 0.002 Å
c	8.137 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1496.8 ± 0.5 Å³
Cell temperature	298 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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