Crystallography Open Database

Information card for entry 1543269

Preview

Coordinates	1543269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 Br N O2
Calculated formula	C23 H16 Br N O2
SMILES	Brc1cc2c(cc1)N(C(=O)C2(C#Cc1ccccc1)O)Cc1ccccc1
Title of publication	Enantioselective Synthesis of 3-Alkynyl-3-hydroxyindolin-2-ones by Copper-Catalyzed Asymmetric Addition of Terminal Alkynes to Isatins.
Authors of publication	Xu, Ning; Gu, Da-Wei; Zi, Jing; Wu, Xin-Yan; Guo, Xun-Xiang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2439 - 2442
a	17.9232 ± 0.0008 Å
b	12.4144 ± 0.0005 Å
c	19.2095 ± 0.0008 Å
α	90°
β	116.795 ± 0.001°
γ	90°
Cell volume	3815.3 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.256
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184954 (current)	2016-08-05	cif/ Updating files of 1543269 Original log message: Adding full bibliography for 1543269.cif.	1543269.cif
182817	2016-05-07	cif/ Adding structures of 1543269 via cif-deposit CGI script.	1543269.cif