Crystallography Open Database

Information card for entry 4134574

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Structure parameters

Formula	C30 H28 Br N O6 S
Calculated formula	C30 H28 Br N O6 S
SMILES	Brc1cc2c3c(c1)CC(Cc3c(c1ccccc1)n2S(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)C(=O)OCC
Title of publication	Hydroxylamines as Bifunctional Single-Nitrogen Sources for the Rapid Assembly of Diverse Tricyclic Indole Scaffolds.
Authors of publication	Fan, Liangxin; Hao, Jiamao; Yu, Jingxun; Ma, Xiaojun; Liu, Jingjing; Luan, Xinjun
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	7.1258 ± 0.0011 Å
b	11.6075 ± 0.0017 Å
c	17.716 ± 0.003 Å
α	99.633 ± 0.003°
β	90.185 ± 0.003°
γ	103.543 ± 0.003°
Cell volume	1403.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0818
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134574.cif
249795	2020-03-28	cif/ Adding structures of 4134574 via cif-deposit CGI script.	4134574.cif