Crystallography Open Database

Information card for entry 4034408

Preview

Coordinates	4034408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Br N O2
Calculated formula	C13 H14 Br N O2
SMILES	Brc1c2c([C@@]3(NC(=O)CC3)CC2)c(OC)cc1
Title of publication	Preparation and Application of Amino Phosphine Ligands Bearing Spiro[indane-1,2'-pyrrolidine] Backbone.
Authors of publication	Li, Shasha; Zhang, Jinxia; Li, Hongjie; Feng, Lifei; Jiao, Peng
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	15
Pages of publication	9460 - 9473
a	8.0131 ± 0.0002 Å
b	8.5786 ± 0.0002 Å
c	18.3195 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1259.3 ± 0.06 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	0.0562
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222939 (current)	2019-11-04	cif/ Adding structures of 4034408 via cif-deposit CGI script.	4034408.cif