Crystallography Open Database

Information card for entry 1548128

Preview

Coordinates	1548128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O5 S
Calculated formula	C18 H17 N O5 S
SMILES	S1(=O)(=O)Oc2ccc(C)cc2[C@H]2OC[C@]3(O[C@H]3CN12)c1ccccc1.S1(=O)(=O)Oc2ccc(C)cc2[C@@H]2OC[C@@]3(O[C@@H]3CN12)c1ccccc1
Title of publication	Palladium-Catalyzed [5 + 2] Cycloaddition of Vinyloxiranes with Sulfamate-Derived Cyclic Imines To Construct 1,3-Oxazepine Heterocycles.
Authors of publication	Wu, Yang; Yuan, Chunhao; Wang, Chang; Mao, Biming; Jia, Hao; Gao, Xing; Liao, Jianning; Jiang, Feng; Zhou, Leijie; Wang, Qijun; Guo, Hongchao
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	23
Pages of publication	6268 - 6271
a	6.3553 ± 0.0013 Å
b	14.813 ± 0.003 Å
c	17.085 ± 0.003 Å
α	90°
β	95.7 ± 0.03°
γ	90°
Cell volume	1600.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0792
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
204896 (current)	2018-01-06	cif/ Updating files of 1548127, 1548128, 1548129, 1548130 Original log message: Adding full bibliography for 1548127--1548130.cif.	1548128.cif
203393	2017-11-21	cif/ Adding structures of 1548128 via cif-deposit CGI script.	1548128.cif