Crystallography Open Database

Information card for entry 4035635

Preview

Coordinates	4035635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Br O6
Calculated formula	C20 H29 Br O6
SMILES	BrC1=C([C@@H]2C[C@@H](C[C@](C1=O)(C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
Title of publication	Enantioselective Michael Reaction of Cyclic β-Ketoesters with Morita-Baylis-Hillman Derivatives Using a Phase-Transfer Catalyst.
Authors of publication	Takagi, Ryukichi; Fujii, Emi; Kondo, Hirotoshi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11191 - 11203
a	10.8906 ± 0.0006 Å
b	13.1404 ± 0.0007 Å
c	14.9044 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2132.9 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0222
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227084 (current)	2019-11-11	cif/ Adding structures of 4035635 via cif-deposit CGI script.	4035635.cif