Crystallography Open Database

Information card for entry 7112923

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Structure parameters

Formula	C43 H34 O6
Calculated formula	C43 H34 O6
SMILES	C1(C2=Cc3ccc(OC)cc3C(=O)C2=C2c3cc(OC)ccc3C(=C12)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(cc1)OC
Title of publication	Benzopentalenonaphthalenones from the intramolecular capture of a merocyanine derived from a naphthopyran.
Authors of publication	Gabbutt, Christopher D.; Heron, B. Mark; Kilner, Colin; Kolla, Suresh B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8481 - 8483
a	23.583 ± 0.0017 Å
b	16.0599 ± 0.0013 Å
c	17.8227 ± 0.0015 Å
α	90°
β	96.983 ± 0.003°
γ	90°
Cell volume	6700.1 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.131
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7112923.cif
180243	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 7/11/29.	7112923.cif
112164	2014-04-30	cif/ Adding structures of 7112923 via cif-deposit CGI script.	7112923.cif