Crystallography Open Database

Information card for entry 1513860

Preview

Coordinates	1513860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 O2 P
Calculated formula	C18 H23 O2 P
SMILES	[P@@](=O)([C@H](O)c1ccc(cc1)C)(c1ccccc1)C(C)(C)C
Title of publication	Consecutive dynamic resolutions of phosphine oxides
Authors of publication	Kortmann, Felix A.; Chang, Mu-Chieh; Otten, Edwin; Couzijn, Erik P. A.; Lutz, Martin; Minnaard, Adriaan J.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1322
a	8.802 ± 0.0007 Å
b	10.1477 ± 0.0008 Å
c	10.3699 ± 0.0008 Å
α	90°
β	114.98 ± 0.002°
γ	90°
Cell volume	839.6 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0461
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513860.cif
107091	2014-03-17	cif/ Adding structures of 1513860, 1513861 via cif-deposit CGI script.	1513860.cif