Crystallography Open Database

Information card for entry 1545286

Preview

Coordinates	1545286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Br N O2
Calculated formula	C25 H20 Br N O2
SMILES	Brc1cc2c(n(cc2/C(=C/C(O)C(=O)c2ccccc2)c2ccccc2)C)cc1
Title of publication	Chiral Calcium Phosphate Catalyzed Asymmetric Alkenylation Reaction of Arylglyoxals with 3-Vinylindoles.
Authors of publication	Li, Xiao-Yun; Yuan, Wen-Qiang; Tang, Sheng; Huang, Yi-Wei; Xue, Jia-Hui; Fu, Li Na; Guo, Qi-Xiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1120 - 1123
a	8.803 ± 0.004 Å
b	9.88 ± 0.004 Å
c	13.538 ± 0.006 Å
α	73.731 ± 0.009°
β	73.897 ± 0.011°
γ	69.965 ± 0.009°
Cell volume	1040.2 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0588
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
193632 (current)	2017-03-04	cif/ Updating files of 1545285, 1545286 Original log message: Adding full bibliography for 1545285--1545286.cif.	1545286.cif
192258	2017-02-18	cif/ Adding structures of 1545286 via cif-deposit CGI script.	1545286.cif