Crystallography Open Database

Information card for entry 4027267

Preview

Coordinates	4027267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H22 O
Calculated formula	C13 H22 O
SMILES	O=C1CC[C@@]2(CC[C@@H]([C@H]2C1)C(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	7.2906 ± 0.001 Å
b	6.4842 ± 0.0011 Å
c	13.31 ± 0.002 Å
α	90°
β	104.68 ± 0.01°
γ	90°
Cell volume	608.67 ± 0.16 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	0.0977
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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.	4027267.cif
81339	2013-04-15	cif/ Adding structures of 4027267 via cif-deposit CGI script.	4027267.cif