Crystallography Open Database

Information card for entry 4121098

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Structure parameters

Formula	C36 H38 F6 N3 O3 P S
Calculated formula	C36 H38 F6 N3 O3 P S
SMILES	S=C(N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Bifunctional Iminophosphorane Organocatalysts for Enantioselective Synthesis: Application to the Ketimine Nitro-Mannich Reaction
Authors of publication	Marta G. Núñez; Alistair J. M. Farley; Darren J. Dixon
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16348 - 16351
a	12.8838 ± 0.0001 Å
b	19.4546 ± 0.0002 Å
c	15.0458 ± 0.0002 Å
α	90°
β	102.582 ± 0.0004°
γ	90°
Cell volume	3680.66 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0489
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections	0.0891
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.9649
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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