Crystallography Open Database

Information card for entry 1513861

Preview

Coordinates	1513861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 O2 P
Calculated formula	C17 H21 O2 P
SMILES	[P@@](=O)([C@@H](O)c1ccccc1)(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	21.4308 ± 0.0014 Å
b	6.089 ± 0.0004 Å
c	13.0171 ± 0.0008 Å
α	90°
β	116.36 ± 0.002°
γ	90°
Cell volume	1522.01 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0446
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1513861.cif
107091	2014-03-17	cif/ Adding structures of 1513860, 1513861 via cif-deposit CGI script.	1513861.cif