Crystallography Open Database

Information card for entry 4106518

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Structure parameters

Formula	C31 H36 N2 O4
Calculated formula	C31 H36 N2 O4
Title of publication	Application of a New Chiral Phosphepine to the Catalytic Asymmetric Synthesis of Highly Functionalized Cyclopentenes That Bear an Array of Heteroatom-Substituted Quaternary Stereocenters
Authors of publication	Yuji Fujiwara; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12293 - 12297
a	8.3572 ± 0.0003 Å
b	12.4724 ± 0.0004 Å
c	26.0754 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2717.95 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106518.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106518.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106518.cif
53320	2012-04-19	cif/ Adding structures of 4106518 via cif-deposit CGI script.	4106518.cif