Crystallography Open Database

Information card for entry 4036313

Preview

Structure parameters

Formula	C14 H17 O P
Calculated formula	C14 H17 O P
SMILES	P1(=O)(C[C@@H]2CC=CC[C@@H]2C1)c1ccccc1
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	10.9621 ± 0.0002 Å
b	5.7224 ± 0.0001 Å
c	19.4829 ± 0.0003 Å
α	90°
β	92.8005 ± 0.0013°
γ	90°
Cell volume	1220.69 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.0944
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.0075
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.	4036313.cif
234532	2019-11-23	cif/ Adding structures of 4036313 via cif-deposit CGI script.	4036313.cif