Crystallography Open Database

Information card for entry 4033601

Preview

Coordinates	4033601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Br N2 O3 S
Calculated formula	C23 H19 Br N2 O3 S
SMILES	Brc1c2ccccc2n(c1N(S(=O)(=O)c1ccccc1)CC(=O)c1ccccc1)C
Title of publication	Palladium-Catalyzed Synthesis of 3-Haloindol-2-amines from 3-Diazoindolin-2-imines and Alkyl Halides.
Authors of publication	Zhou, Yuxuan; Li, Zhenmin; Ma, Fanghui; Zhao, Chang; Lu, Ping; Wang, Yanguang
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6655 - 6668
a	11.302 ± 0.002 Å
b	7.7678 ± 0.001 Å
c	13.039 ± 0.003 Å
α	90°
β	108.99 ± 0.02°
γ	90°
Cell volume	1082.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
223236 (current)	2019-11-04	cif/ Updating files of 4033600, 4033601 Original log message: Adding full bibliography for 4033600--4033601.cif.	4033601.cif
215282	2019-05-18	cif/ Adding structures of 4033601 via cif-deposit CGI script.	4033601.cif