Crystallography Open Database

Information card for entry 4114426

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Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	O1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)CCC[C@@H]12)COC3)C.O1[C@@H]2[C@H]([C@@H]3[C@H](C(=O)CCC[C@H]12)COC3)C
Title of publication	Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
Authors of publication	Brian H. White; Marc L. Snapper
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14901 - 14904
a	5.7519 ± 0.0005 Å
b	23.9349 ± 0.0019 Å
c	8.0206 ± 0.0006 Å
α	90°
β	103.744 ± 0.002°
γ	90°
Cell volume	1072.59 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0546
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	4114426.cif
178915	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114426.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114426.cif
67747	2012-10-03	cif/ Adding structures of 4114426 via cif-deposit CGI script.	4114426.cif