Crystallography Open Database

Information card for entry 7103538

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Structure parameters

Formula	C15 H16 Br N O S
Calculated formula	C15 H16 Br N O S
SMILES	Brc1ccc(cc1)C(=O)C=C1SC(=C(N1CC)C)C
Title of publication	Thiazepine moiety-controlled regioselective rearrangements of 7-oxanorbornadiene derivatives.
Authors of publication	Ding, Hanfeng; Zhang, Yiping; Yao, Weijun; Xu, Duanjun; Ma, Cheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	44
Pages of publication	5797 - 5799
a	6.952 ± 0.004 Å
b	7.636 ± 0.006 Å
c	15.489 ± 0.011 Å
α	78.16 ± 0.03°
β	87.74 ± 0.03°
γ	66.38 ± 0.03°
Cell volume	736.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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