Crystallography Open Database

Information card for entry 4033600

Preview

Coordinates	4033600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br N2 O2 S
Calculated formula	C19 H19 Br N2 O2 S
SMILES	Brc1c2ccccc2n(c1N(S(=O)(=O)c1ccccc1)CC(=C)C)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	8.3761 ± 0.0004 Å
b	9.1695 ± 0.0005 Å
c	12.8814 ± 0.0007 Å
α	76.433 ± 0.005°
β	81.845 ± 0.004°
γ	76.422 ± 0.005°
Cell volume	930.91 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4033600.cif
215281	2019-05-18	cif/ Adding structures of 4033600 via cif-deposit CGI script.	4033600.cif