Crystallography Open Database

Information card for entry 7112897

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Structure parameters

Formula	C36 H32 O7
Calculated formula	C36 H32 O7
SMILES	o1c(c2ccccc2)c2c3C(=CC(=CC2c2ccccc2)c2ccc(OC)c(OC)c2)CC(Cc13)(C(=O)OC)C(=O)OC
Title of publication	Rhodium-catalyzed domino heterocyclization and [(3+2)+2] carbocyclization: construction of fused tricycloheptadienes.
Authors of publication	Zhao, Wanxiang; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7816 - 7818
a	19.1051 ± 0.0014 Å
b	17.2655 ± 0.0013 Å
c	9.1572 ± 0.0007 Å
α	90°
β	103.382 ± 0.003°
γ	90°
Cell volume	2938.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112897.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112897.cif
112146	2014-04-30	cif/ Adding structures of 7112896, 7112897 via cif-deposit CGI script.	7112897.cif