Crystallography Open Database

Information card for entry 4118211

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Structure parameters

Formula	C40 H33.5 N O4.25 S
Calculated formula	C40 H33.5 N O4.25 S
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	11.8294 ± 0.0005 Å
b	14.2973 ± 0.0005 Å
c	19.0353 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3219.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0876
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	4118211.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118211.cif
75733	2013-03-12	cif/ Adding structures of 4118211 via cif-deposit CGI script.	4118211.cif