Crystallography Open Database

Information card for entry 4036312

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Structure parameters

Formula	C23 H21 O2 P
Calculated formula	C23 H21 O2 P
SMILES	[P]1(=O)(c2c3ccccc3ccc2CC1)c1c2ccccc2ccc1.OC
Title of publication	Cyclic Phosphine Oxides and Phosphinamides from Di-Grignard Reagents and Phosphonic Dichlorides: Modular Access to Annulated Phospholanes.
Authors of publication	Gregson, Aaron M.; Wales, Steven M.; Bailey, Stephen J.; Willis, Anthony C.; Keller, Paul A.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9774 - 9780
a	12.7936 ± 0.0001 Å
b	16.4968 ± 0.0001 Å
c	16.9867 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3585.1 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for all reflections	0.0852
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.0041
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036312.cif
234531	2019-11-23	cif/ Adding structures of 4036312 via cif-deposit CGI script.	4036312.cif