Crystallography Open Database

Information card for entry 4123668

Preview

Coordinates	4123668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AM-I-17
Chemical name	sarpong56
Formula	C10 H16 O2
Calculated formula	C10 H16 O2
SMILES	[C@]12(C(=CC[C@@H](C1)[C@@]2(CO)C)C)O
Title of publication	Selective C-C and C-h bond activation/cleavage of pinene derivatives: synthesis of enantiopure cyclohexenone scaffolds and mechanistic insights.
Authors of publication	Masarwa, Ahmad; Weber, Manuel; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6327 - 6334
a	7.7371 ± 0.0004 Å
b	7.7371 ± 0.0004 Å
c	30.9059 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1850.11 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4123668.cif
138247	2015-06-05	cif/ Updating files of 4123577, 4123578, 4123665, 4123666, 4123667, 4123668, 4123669 Original log message: Adding full bibliography for 4123577--4123669.cif.	4123668.cif
136795	2015-05-18	cif/ Adding structures of 4123668 via cif-deposit CGI script.	4123668.cif