Crystallography Open Database

Information card for entry 4129498

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Structure parameters

Formula	C23 H20 N O2 P
Calculated formula	C23 H20 N O2 P
SMILES	P12Oc3c(C(N2[C@H]2CCCc4ccccc24)c2c(O1)cccc2)cccc3
Title of publication	Rhodium-Catalyzed Asymmetric 1,4-Addition of α,β-Unsaturated Imino Esters Using Chiral Bicyclic Bridgehead Phosphoramidite Ligands.
Authors of publication	Lee, Ansoo; Kim, Hyunwoo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11250 - 11253
a	9.0398 ± 0.0005 Å
b	9.0398 ± 0.0005 Å
c	39.273 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	2779.3 ± 0.3 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129498.cif
240205	2019-11-25	cif/ Adding structures of 4129498 via cif-deposit CGI script.	4129498.cif