Crystallography Open Database

Information card for entry 4118210

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Structure parameters

Formula	C45 H35 N O4 S
Calculated formula	C45 H35 N O4 S
SMILES	C1C2=C(c3ccccc3)[C@@](c3ccccc3)(C2=C(c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)OC(=O)c1ccccc1
Title of publication	Gold-Catalyzed Cycloisomerization of 1,7-Diyne Benzoates to Indeno[1,2-c]azepines and Azabicyclo[4.2.0]octa-1(8),5-dines
Authors of publication	Weidong Rao; Ming Joo Koh; Prasath Kothandaraman; Philip Wai Hong Chan
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10811 - 10814
a	9.5871 ± 0.0004 Å
b	17.2928 ± 0.001 Å
c	20.7027 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3432.3 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118210.cif
178953	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118210.cif
75732	2013-03-12	cif/ Adding structures of 4118210 via cif-deposit CGI script.	4118210.cif