Crystallography Open Database

Information card for entry 4027268

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Structure parameters

Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	O=C1C[C@H]([C@H]2CC3(OCCO3)CC[C@]12C)C(C)C
Title of publication	A Unified Approach to trans-Hydrindane Sesterterpenoids
Authors of publication	Daniel T. Hog; Peter Mayer; Dirk Trauner
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5838 - 5843
a	10.0211 ± 0.0005 Å
b	5.8555 ± 0.0002 Å
c	11.9154 ± 0.0006 Å
α	90°
β	93.215 ± 0.002°
γ	90°
Cell volume	698.08 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027268.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027268.cif
81340	2013-04-15	cif/ Adding structures of 4027268 via cif-deposit CGI script.	4027268.cif