Crystallography Open Database

Information card for entry 1555181

Preview

Coordinates	1555181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 N2 O2 S2
Calculated formula	C24 H19 N2 O2 S2
SMILES	S1[C@]2(NS(=O)(=O)c3c2cccc3)C[C@@H](c2ccccc2)c2c1n(c1ccccc21)C.S1[C@@]2(NS(=O)(=O)c3c2cccc3)C[C@H](c2ccccc2)c2c1n(c1ccccc21)C
Title of publication	Asymmetric Construction of Spiro[thiopyranoindole-benzoisothiazole] Scaffold via a Formal [3 + 3] Spiroannulation.
Authors of publication	Chen, Xiang; Zhang, Jun-Qi; Yin, Shao-Jie; Li, Hai-Yan; Zhou, Wei-Qun; Wang, Xing-Wang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4188 - 4191
a	8.3103 ± 0.0004 Å
b	22.0934 ± 0.001 Å
c	11.8386 ± 0.0006 Å
α	90°
β	104.267 ± 0.005°
γ	90°
Cell volume	2106.56 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0538
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
238372 (current)	2019-11-24	cif/ Adding structures of 1555181 via cif-deposit CGI script.	1555181.cif