Crystallography Open Database

Information card for entry 7153279

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Structure parameters

Formula	C18 H18 O3
Calculated formula	C18 H18 O3
SMILES	O=C1CC[C@]23C=C[C@H]([C@@H]4O[C@@H](O[C@H]24)c2ccccc2)C[C@@H]13
Title of publication	Chemoenzymatic and enantiodivergent routes to 1,2-ring-fused bicyclo[2.2.2]octane and related tricyclic frameworks.
Authors of publication	Austin, Kerrie A. B.; Elsworth, Jon D.; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	4
Pages of publication	751 - 754
a	9.7159 ± 0.0002 Å
b	9.7758 ± 0.0002 Å
c	14.8253 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1408.12 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
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	0.0341
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for all reflections	0.081
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153279.cif
180318	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/32.	7153279.cif
92692	2014-01-12	cif/ Adding structures of 7153277, 7153278, 7153279, 7153280, 7153281, 7153282 via cif-deposit CGI script.	7153279.cif