Crystallography Open Database

Information card for entry 4514942

Preview

Coordinates	4514942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 Cl2 N2 O6
Calculated formula	C25 H26 Cl2 N2 O6
SMILES	[C@@]1(C(=O)c2c(cc(cc2)Cl)N1C(=O)C)(C(=O)OCC)[C@@H](c1cccc(c1)Cl)NC(=O)OC(C)(C)C
Title of publication	Organocatalytic Enantioselective Mannich Reaction: Direct Access to Chiral β-Amino Esters.
Authors of publication	Ravi Kumar, G.; Ramesh, Boora; Yarlagadda, Suresh; Sridhar, Balasubramanian; Reddy, B. V. Subba
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	2168 - 2177
a	11.4475 ± 0.0006 Å
b	12.6239 ± 0.0007 Å
c	17.9127 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2588.6 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
220108 (current)	2019-10-28	cif/ Adding structures of 4514942 via cif-deposit CGI script.	4514942.cif