Crystallography Open Database

Information card for entry 4118207

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Structure parameters

Formula	C41 H35 N O4 S
Calculated formula	C41 H35 N O4 S
SMILES	[C@@]1(C(=C2C1=C(c1ccccc1)[C@H](CC)N(C2)S(=O)(=O)c1ccc(C)cc1)c1ccccc1)(c1ccccc1)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	10.7247 ± 0.0004 Å
b	10.7247 ± 0.0004 Å
c	50.097 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	4990.1 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	4118207.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.	4118207.cif
75729	2013-03-12	cif/ Adding structures of 4118207 via cif-deposit CGI script.	4118207.cif