Crystallography Open Database

Information card for entry 4134572

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Structure parameters

Formula	C32 H31 N O8 S
Calculated formula	C32 H31 N O8 S
SMILES	S(=O)(=O)(n1c2c3c(c1c1ccccc1)CC(C(=O)OCC)(Cc3cc(c2)C(=O)OC)C(=O)OCC)c1ccc(cc1)C
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	10.0085 ± 0.0011 Å
b	20.427 ± 0.002 Å
c	14.7521 ± 0.0016 Å
α	90°
β	102.161 ± 0.002°
γ	90°
Cell volume	2948.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4134572.cif
249793	2020-03-28	cif/ Adding structures of 4134572 via cif-deposit CGI script.	4134572.cif