Crystallography Open Database

Information card for entry 4027265

Preview

Coordinates	4027265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	O=C1CC[C@H]2CC3(OCCO3)CC[C@]12C
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	9.2588 ± 0.0005 Å
b	9.4467 ± 0.0005 Å
c	12.5446 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1097.21 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
178451 (current)	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.	4027265.cif
81337	2013-04-15	cif/ Adding structures of 4027265 via cif-deposit CGI script.	4027265.cif