Crystallography Open Database

Information card for entry 4118209

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Structure parameters

Formula	C60.5 H60 Au Cl N O4 P S
Calculated formula	C60.5 H60 Au Cl N O4 P 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	9.5692 ± 0.0007 Å
b	20.1333 ± 0.0017 Å
c	28.937 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5575 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
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	0.0741
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4118209.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.	4118209.cif
75731	2013-03-12	cif/ Adding structures of 4118209 via cif-deposit CGI script.	4118209.cif