Crystallography Open Database

Information card for entry 1534112

Preview

Coordinates	1534112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O5 S
Calculated formula	C21 H21 N O5 S
SMILES	S1(=O)(=O)N[C@](c2c1cccc2)(C(=O)OCC)[C@@H](C=C)C(=O)c1ccc(cc1)C
Title of publication	Highly Regio-, Diastereo-, and Enantioselective Mannich Reaction of Allylic Ketones and Cyclic Ketimines: Access to Chiral Benzosultam.
Authors of publication	Qiao, Baokun; Huang, Yin-Jun; Nie, Jing; Ma, Jun-An
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4608 - 4611
a	11.3632 ± 0.0014 Å
b	11.802 ± 0.0015 Å
c	15.831 ± 0.002 Å
α	90°
β	109.817 ± 0.002°
γ	90°
Cell volume	1997.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1534112.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1534112.cif
160464	2015-10-06	cif/ Adding structures of 1534112 via cif-deposit CGI script.	1534112.cif