Crystallography Open Database

Information card for entry 1529257

Preview

Coordinates	1529257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O5 S
Calculated formula	C19 H20 N2 O5 S
SMILES	S(=O)(=O)(N1CC[C@@H](C1=O)[C@H](CN(=O)=O)c1ccccc1)c1ccc(C)cc1
Title of publication	An Efficient One-Pot Approach to the Construction of Chiral Nitrogen-Containing Heterocycles under Mild Conditions.
Authors of publication	Feng, Huan-Xi; Tan, Rui; Liu, Yan-Kai
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3794 - 3797
a	11.1369 ± 0.0006 Å
b	12.7954 ± 0.0006 Å
c	13.7775 ± 0.0006 Å
α	90°
β	105.869 ± 0.005°
γ	90°
Cell volume	1888.49 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.07
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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	1529257.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.	1529257.cif
154772	2015-09-06	cif/ Updating files of 1529257 Original log message: Adding full bibliography for 1529257.cif.	1529257.cif
152442	2015-07-23	cif/ Adding structures of 1529257 via cif-deposit CGI script.	1529257.cif