Crystallography Open Database

Information card for entry 1543124

Preview

Coordinates	1543124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Br N2 O3 S
Calculated formula	C29 H21 Br N2 O3 S
SMILES	Brc1ccc(c2n(S(=O)(=O)c3ccc(cc3)C)c3c(c2NC(=O)Cc2ccccc2)cccc3)cc1
Title of publication	Rhodium(III)-Catalyzed Cascade Cyclization/Electrophilic Amidation for the Synthesis of 3-Amidoindoles and 3-Amidofurans.
Authors of publication	Hu, Zhiyong; Tong, Xiaofeng; Liu, Guixia
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2058 - 2061
a	9.8056 ± 0.0009 Å
b	10.1342 ± 0.0009 Å
c	13.2604 ± 0.0013 Å
α	106.4 ± 0.002°
β	94.409 ± 0.002°
γ	93.758 ± 0.002°
Cell volume	1255.1 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
185002 (current)	2016-08-05	cif/ Updating files of 1543124 Original log message: Adding full bibliography for 1543124.cif.	1543124.cif
182156	2016-04-16	cif/ Adding structures of 1543124 via cif-deposit CGI script.	1543124.cif