Crystallography Open Database

Information card for entry 4028657

Preview

Coordinates	4028657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 O P
Calculated formula	C14 H13 O P
SMILES	[P@]1(=O)(c2c(CC1)cccc2)c1ccccc1
Title of publication	Synthesis of 2,3-Dihydro-1-phenylbenzo[b]phosphole (1-Phenylphosphindane) and Its Use as a Mechanistic Test in the Asymmetric Appel Reaction: Decisive Evidence against Involvement of Pseudorotation in the Stereoselecting Step
Authors of publication	Damien J. Carr; Jaya Satyanarayana Kudavalli; Katherine S. Dunne; Helge Müller-Bunz; Declan G. Gilheany
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10500 - 10505
a	8.3822 ± 0.0002 Å
b	10.6016 ± 0.0002 Å
c	12.8429 ± 0.0003 Å
α	90°
β	90.375 ± 0.002°
γ	90°
Cell volume	1141.26 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0344
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028657.cif
94856	2014-01-28	cif/ Adding structures of 4028657 via cif-deposit CGI script.	4028657.cif