Crystallography Open Database

Information card for entry 7130089

Preview

Coordinates	7130089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 O3 P
Calculated formula	C31 H33 O3 P
SMILES	[P@@](=O)(OC12CC3CC(CC(C1)C3)C2)([C@@H](CC(=O)c1ccccc1)c1ccccc1)c1ccccc1.[P@](=O)(OC12CC3CC(CC(C1)C3)C2)([C@H](CC(=O)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Diastereoselective additions of H-phosphinates to alkenyl ketones under phase-transfer conditions
Authors of publication	Yadavalli, Krishna P.; Cummines, Johannah E.; Carlisle, Chace J.; Lepore, Salvatore D.
Journal of publication	Chemical Communications
Year of publication	2022
a	12.9448 ± 0.0004 Å
b	16.4183 ± 0.0005 Å
c	13.3984 ± 0.0004 Å
α	90°
β	118.182 ± 0.001°
γ	90°
Cell volume	2510.01 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
275378 (current)	2022-05-13	cif/ Adding structures of 7130089 via cif-deposit CGI script.	7130089.cif