Crystallography Open Database

Information card for entry 1502842

Preview

Coordinates	1502842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Br N2 O4
Calculated formula	C14 H19 Br N2 O4
SMILES	Brc1ccc([C@@H](CN(=O)=O)[C@H](N)C(=O)OC(C)(C)C)cc1
Title of publication	Diastereo- and enantioselective synthesis of alpha,gamma-diaminobutyric acid derivatives via Cu-catalyzed asymmetric Michael reaction.
Authors of publication	Li, Qing; Ding, Chang-Hua; Hou, Xue-Long; Dai, Li-Xin
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1080 - 1083
a	5.86 ± 0.0006 Å
b	15.3822 ± 0.0015 Å
c	18.6383 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1680.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0907
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502842.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502842.cif
36801	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502842 via cif-deposit CGI script.	1502842.cif