Crystallography Open Database

Information card for entry 1551307

Preview

Coordinates	1551307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H77 F9 N4 O13 S3 Sc
Calculated formula	C54 H77 F9 N4 O13 S3 Sc
SMILES	[Sc]123([O]=N4(CCCN5(=[O]3)[C@@H](C[C@@H]3CCC[C@H]53)C(Nc3c(cc(C(C)(C)C)cc3C(C)C)C(C)C)=[O]2)[C@H]2CCC[C@H]2C[C@H]4C(=[O]1)Nc1c(cc(cc1C(C)C)C(C)(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Asymmetric Baeyer-Villiger oxidation: classical and parallel kinetic resolution of 3-substituted cyclohexanones and desymmetrization of meso-disubstituted cycloketones
Authors of publication	Wu, Wangbin; Cao, Weidi; Hu, Linfeng; Su, Zhishan; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical Science
Year of publication	2019
a	10.205 ± 0.014 Å
b	27.45 ± 0.02 Å
c	11.97 ± 0.016 Å
α	90°
β	103.46 ± 0.05°
γ	90°
Cell volume	3261 ± 7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1552
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2957
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
215796 (current)	2019-06-11	cif/ Adding structures of 1551306, 1551307 via cif-deposit CGI script.	1551307.cif