Crystallography Open Database

Information card for entry 1513468

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Structure parameters

Formula	C30 H27 Cl N2 O4 S
Calculated formula	C30 H27 Cl N2 O4 S
SMILES	Clc1ccc(cc1)c1c2c3c(n1S(=O)(=O)c1ccc(cc1)C)ccc(c3C(=O)N(C(=O)C2=C)C(C)(C)C)C
Title of publication	Dearomatization Strategy and Palladium-Catalyzed Domino Reaction: Construction of Azepino[5,4,3-cd]indoles from 2-Alkynylanilines.
Authors of publication	Zheng, Chen; Chen, Jin Jin; Fan, Renhua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	816 - 819
a	13.995 ± 0.011 Å
b	10.384 ± 0.009 Å
c	18.902 ± 0.015 Å
α	90°
β	101.9 ± 0.011°
γ	90°
Cell volume	2688 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513468.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513468.cif
104608	2014-03-11	cif/ Adding structures of 1513468 via cif-deposit CGI script.	1513468.cif