Crystallography Open Database

Information card for entry 7114471

Preview

Coordinates	7114471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O2
Calculated formula	C10 H14 O2
SMILES	O=C(O)[C@H]1[C@H]2[C@H](C=CC1)CCC2
Title of publication	Synthesis of the bicyclic dienone core of the antitumor agent ottelione B
Authors of publication	Clive, Derrick L. J.; Fletcher, Stephen P.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1940
a	5.8208 ± 0.0008 Å
b	5.2546 ± 0.0007 Å
c	14.1791 ± 0.0019 Å
α	90°
β	91.791 ± 0.003°
γ	90°
Cell volume	433.47 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0423
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180258 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/44.	7114471.cif
116801	2014-06-13	cif/ Adding structures of 7114471, 7114472, 7114473 via cif-deposit CGI script.	7114471.cif