Crystallography Open Database

Information card for entry 1554841

Preview

Coordinates	1554841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Br N2 O2
Calculated formula	C14 H15 Br N2 O2
SMILES	Brc1ccc2[nH]c3c(c2c1)CC[C@@](C3)(CN(=O)=O)C
Title of publication	A general, scalable, organocatalytic nitro-Michael addition to enones: enantioselective access to all-carbon quaternary stereocenters.
Authors of publication	Gu, Xiaodong; Dai, Yuanyuan; Guo, Tingting; Franchino, Allegra; Dixon, Darren J.; Ye, Jinxing
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1505 - 1508
a	9.2455 ± 0.0012 Å
b	10.1411 ± 0.0013 Å
c	14.412 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1351.3 ± 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	0.0414
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
238149 (current)	2019-11-24	cif/ Adding structures of 1554841 via cif-deposit CGI script.	1554841.cif