Crystallography Open Database

Information card for entry 4027270

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Structure parameters

Formula	C12 H16 O3
Calculated formula	C12 H16 O3
SMILES	O1CCOC21CC[C@@]1(C(=O)C=C[C@H]1C2)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	6.4233 ± 0.0005 Å
b	9.7999 ± 0.0007 Å
c	8.5116 ± 0.0007 Å
α	90°
β	100.147 ± 0.004°
γ	90°
Cell volume	527.41 ± 0.07 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	0.0493
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
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.	4027270.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.	4027270.cif
81342	2013-04-15	cif/ Adding structures of 4027270 via cif-deposit CGI script.	4027270.cif