Crystallography Open Database

Information card for entry 7117769

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Structure parameters

Formula	C34 H30 Br2 N2 O4 S2
Calculated formula	C34 H30 Br2 N2 O4 S2
SMILES	Brc1cc2c(cc1)c1c(CCN1S(=O)(=O)c1ccc(C)cc1)c(c2c1ccc(Br)cc1)CCNS(=O)(=O)c1ccc(C)cc1
Title of publication	Rhodium(iii)-catalyzed oxidative bicyclization of 4-arylbut-3-yn-1-amines with internal alkynes through C-H functionalization.
Authors of publication	Pi, Rui; Zhou, Ming-Bo; Yang, Yuan; Gao, Cai; Song, Ren-Jie; Li, Jin-Heng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	70
Pages of publication	13550 - 13553
a	9.5442 ± 0.0015 Å
b	15.093 ± 0.003 Å
c	45.323 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6528.8 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117769.cif
154899	2015-09-06	cif/ Adding structures of 7117767, 7117768, 7117769 via cif-deposit CGI script.	7117769.cif