Crystallography Open Database

Information card for entry 4026884

Preview

Coordinates	4026884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 Br N2 O3
Calculated formula	C19 H11 Br N2 O3
SMILES	Brc1cc(ccc1)C1C(=C(N)Oc2c1c(=O)oc1c2cccc1)C#N
Title of publication	One-Pot Enantioselective Synthesis of Functionalized Pyranocoumarins and 2-Amino-4H-chromenes: Discovery of a Type of Potent Antibacterial Agent
Authors of publication	Gen Zhang; Yaohu Zhang; Jiexi Yan; Ru Chen; Shoulei Wang; Yunxia Ma; Rui Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	878 - 888
a	8.009 ± 0.014 Å
b	11.045 ± 0.019 Å
c	11.59 ± 0.02 Å
α	113.247 ± 0.018°
β	105.854 ± 0.018°
γ	97.89 ± 0.018°
Cell volume	871 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178447 (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 4/02/68.	4026884.cif
80942	2013-04-11	cif/ Adding structures of 4026884 via cif-deposit CGI script.	4026884.cif