Crystallography Open Database

Information card for entry 1550740

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Structure parameters

Formula	C30 H37 O5 P
Calculated formula	C30 H37 O5 P
SMILES	[P@@](=O)(c1ccccc1O)(C12CC3CC(CC(C1)C3)C2)c1ccccc1OCC(=C)C(=O)OC(C)(C)C
Title of publication	Access to P-Chiral Phosphine Oxides by Enantioselective Allylic Alkylation of Bisphenols
Authors of publication	Yang, Guohui; Li, Yao; Li, Xin; Cheng, Jin-Pei
Journal of publication	Chemical Science
Year of publication	2019
a	12.027 ± 0.005 Å
b	15.901 ± 0.007 Å
c	13.857 ± 0.006 Å
α	90°
β	91.391 ± 0.009°
γ	90°
Cell volume	2649 ± 2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.1225
Weighted residual factors for significantly intense reflections	0.3363
Weighted residual factors for all reflections included in the refinement	0.3641
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550740.cif
214097	2019-03-13	cif/ Adding structures of 1550740 via cif-deposit CGI script.	1550740.cif