Crystallography Open Database

Information card for entry 1547576

Preview

Coordinates	1547576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Br N2 O6
Calculated formula	C21 H19 Br N2 O6
SMILES	Brc1cccc(/C=N/[C@@H](C(=O)OC)CC(=C\c2ccc(cc2)N(=O)=O)/C(=O)OC)c1
Title of publication	Asymmetric Synthesis of Glutamic Acid Derivatives by Silver-Catalyzed Conjugate Addition-Elimination Reactions.
Authors of publication	Yuan, Yang; Yu, Bo; Bai, Xing-Feng; Xu, Zheng; Zheng, Zhan-Jiang; Cui, Yu-Ming; Cao, Jian; Xu, Li-Wen
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4896 - 4899
a	7.04 ± 0.009 Å
b	7.063 ± 0.009 Å
c	10.762 ± 0.013 Å
α	83.24 ± 0.02°
β	79.64 ± 0.02°
γ	79.5 ± 0.02°
Cell volume	515.6 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2095
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
201727 (current)	2017-10-05	cif/ Adding structures of 1547576 via cif-deposit CGI script.	1547576.cif