Crystallography Open Database

Information card for entry 7153191

Preview

Coordinates	7153191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O5 S
Calculated formula	C19 H17 N O5 S
SMILES	S1(=O)(=O)Oc2ccccc2C2=C[C@H]([C@@H](N12)c1ccccc1)C(=O)OCC.S1(=O)(=O)Oc2ccccc2C2=C[C@@H]([C@H](N12)c1ccccc1)C(=O)OCC
Title of publication	Phosphine-catalyzed [3 + 2] cycloaddition of Morita-Baylis-Hillman carbonates with sulfamate-derived cyclic imines.
Authors of publication	Zhang, Lei; Yu, Hao; Yang, Zhilin; Liu, Honglei; Li, Zhen; Guo, Junhong; Xiao, Yumei; Guo, Hongchao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	47
Pages of publication	8235 - 8240
a	10.341 ± 0.002 Å
b	10.832 ± 0.002 Å
c	15.797 ± 0.003 Å
α	90°
β	100.2 ± 0.03°
γ	90°
Cell volume	1741.5 ± 0.6 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	0.0568
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.226
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
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153191.cif
91657	2013-12-13	cif/ Adding structures of 7153191 via cif-deposit CGI script.	7153191.cif