Crystallography Open Database

Information card for entry 7221837

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Structure parameters

Formula	C22 H24 O2
Calculated formula	C22 H24 O2
SMILES	O1C[C@]2([C@@H](OC[C@@]3([C@H]1C3)c1ccc(cc1)C)C2)c1ccc(cc1)C
Title of publication	Synthesis of 1,5-Dioxocanes via the Two-Fold C-O Bond Forming Nucleophilic 4+4-Cyclodimerization of Cycloprop-2-en-1-ylmethanols
Authors of publication	Edwards, Andrew Stephen; Bennin, Trevor; Rubina, Marina; Rubin, Michael
Journal of publication	RSC Adv.
Year of publication	2015
a	19.9651 ± 0.0007 Å
b	6.1398 ± 0.0002 Å
c	15.2881 ± 0.0006 Å
α	90°
β	116.927 ± 0.001°
γ	90°
Cell volume	1670.87 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0349
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221837.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221837.cif
153544	2015-08-20	cif/ Adding structures of 7221837 via cif-deposit CGI script.	7221837.cif