Crystallography Open Database

Information card for entry 1548863

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Structure parameters

Formula	C46.5 H39 Cl N O2 P
Calculated formula	C46.5 H39 Cl N O2 P
SMILES	P1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)N([C@H](c1cc2ccccc2c2ccccc12)c1cc(cc(c1)C)C)C(C)C.ClCCl
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	13.9275 ± 0.0001 Å
b	18.6673 ± 0.0001 Å
c	15.2746 ± 0.0001 Å
α	90°
β	110.757 ± 0.0008°
γ	90°
Cell volume	3713.47 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for all reflections	0.1194
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.0071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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