Crystallography Open Database

Information card for entry 4106520

Preview

Structure parameters

Formula	C17 H22 Cl O5 P
Calculated formula	C17 H22 Cl O5 P
SMILES	P(=O)(OCC)(OCC)[C@@]1(c2ccc(Cl)cc2)CC(=C[C@@H]1C)C(=O)O
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	13.1781 ± 0.0003 Å
b	9.1516 ± 0.0002 Å
c	15.7055 ± 0.0003 Å
α	90°
β	99.371 ± 0.001°
γ	90°
Cell volume	1868.82 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4106520.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.	4106520.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106520.cif
53322	2012-04-19	cif/ Adding structures of 4106520 via cif-deposit CGI script.	4106520.cif