Crystallography Open Database

Information card for entry 1548864

Preview

Coordinates	1548864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.45 H36.9 Cl0.9 N O2 P
Calculated formula	C42.4489 H36.8978 Cl0.8978 N O2 P
SMILES	ClCCl.P1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)N([C@@H](c1cccc2ccccc12)c1c(cc(cc1)C)C)C(C)C
Title of publication	Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure-selectivity relationship.
Authors of publication	Ardkhean, Ruchuta; Mortimore, Mike; Paton, Robert S.; Fletcher, Stephen P.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	9
Pages of publication	2628 - 2632
a	24.2085 ± 0.0003 Å
b	16.0031 ± 0.0002 Å
c	8.8283 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3420.18 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections	0.0949
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.0024
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228797 (current)	2019-11-17	cif/ Updating files of 1548860, 1548861, 1548862, 1548863, 1548864 Original log message: Adding full bibliography for 1548860--1548864.cif.	1548864.cif
206215	2018-02-06	cif/ Adding structures of 1548860, 1548861, 1548862, 1548863, 1548864 via cif-deposit CGI script.	1548864.cif