Crystallography Open Database

Information card for entry 4123669

Preview

Coordinates	4123669.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AM-I-116A
Chemical name	sarpong78
Formula	C10 H16 O3
Calculated formula	C10 H16 O3
SMILES	[C@]12([C@H](C[C@H]3C[C@@]1([C@]3(CO2)C)O)O)C
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	8.294 ± 0.0004 Å
b	9.0364 ± 0.0004 Å
c	12.17 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	912.12 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0278
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	4123669.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.	4123669.cif
136796	2015-05-18	cif/ Adding structures of 4123669 via cif-deposit CGI script.	4123669.cif