Crystallography Open Database

Information card for entry 4036257

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Structure parameters

Formula	C13 H18 O2
Calculated formula	C13 H18 O2
SMILES	C1(=O)CC[C@@H]2[C@@]3([C@H](CCC2)CC(=C)C3)O1.C1(=O)CC[C@H]2[C@]3([C@@H](CCC2)CC(=C)C3)O1
Title of publication	Synthesis of Tricyclic Spiranoid Lactones via I2/Sm(II)- and I2/Pd(0)-Mediated Cyclizations of a Common Cycloalkylmethylene Precursor.
Authors of publication	Mostinski, Yelena; Valerio, Viviana; Lankri, David; Tsvelikhovsky, Dmitry
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10464 - 10473
a	12.494 ± 0.002 Å
b	6.409 ± 0.001 Å
c	14.998 ± 0.003 Å
α	90°
β	109.238 ± 0.004°
γ	90°
Cell volume	1133.9 ± 0.3 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 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	0.1961
Residual factor for significantly intense reflections	0.1553
Weighted residual factors for significantly intense reflections	0.2902
Weighted residual factors for all reflections included in the refinement	0.3103
Goodness-of-fit parameter for all reflections included in the refinement	1.327
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036257.cif
234466	2019-11-23	cif/ Adding structures of 4036257 via cif-deposit CGI script.	4036257.cif