Crystallography Open Database

Information card for entry 4028008

Preview

Coordinates	4028008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 N2 O4 S
Calculated formula	C31 H32 N2 O4 S
SMILES	S(=O)(=O)(N[C@H](c1ccccc1)[C@](NCc1ccccc1)(C(=O)OCC)Cc1ccccc1)c1ccccc1.S(=O)(=O)(N[C@@H](c1ccccc1)[C@@](NCc1ccccc1)(C(=O)OCC)Cc1ccccc1)c1ccccc1
Title of publication	Memory of Chirality (MOC) Concept in Imino-Aldol Reaction: Enantioselective Synthesis of α,β-Diamino Esters and Aziridines
Authors of publication	Manas K. Ghorai; Koena Ghosh; A. K. Yadav; Y. Nanaji; Sandipan Halder; Masthanvali Sayyad
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2311 - 2326
a	11.951 ± 0.005 Å
b	11.17 ± 0.005 Å
c	19.919 ± 0.005 Å
α	90°
β	91.076 ± 0.005°
γ	90°
Cell volume	2658.6 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2001
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028008.cif
94059	2014-01-21	cif/ Adding structures of 4028008 via cif-deposit CGI script.	4028008.cif