Crystallography Open Database

Information card for entry 4038399

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Structure parameters

Formula	C22 H20 O2.5 P
Calculated formula	C22 H20 O2.5 P
SMILES	[P@]1(=O)(c2ccccc2)c2ccccc2C(=C\c2ccc(OC)cc2)\C1.O
Title of publication	Concise Synthesis of Phospholene and Its P-Stereogenic Derivatives.
Authors of publication	Hu, Wei; Li, Er-Qing; Duan, Zheng; Mathey, François
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	20.6268 ± 0.0012 Å
b	8.2898 ± 0.0009 Å
c	11.4377 ± 0.0006 Å
α	90°
β	101.734 ± 0.005°
γ	90°
Cell volume	1914.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4038399.cif
301828	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038399.cif
252219	2020-05-21	cif/ Adding structures of 4038399 via cif-deposit CGI script.	4038399.cif