Crystallography Open Database

Information card for entry 2238822

Preview

Coordinates	2238822.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-[5-(Diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
Formula	C28 H29 F N3 O3 P S
Calculated formula	C28 H29 F N3 O3 P S
SMILES	P(=O)(Cc1c(nc(N(S(=O)(=O)C)C)nc1c1ccc(F)cc1)C(C)C)(c1ccccc1)c1ccccc1
Title of publication	<i>N</i>-[5-(Diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
Authors of publication	Wu, Ya-Ming
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1673
a	14.023 ± 0.003 Å
b	6.383 ± 0.0013 Å
c	30.493 ± 0.006 Å
α	90°
β	102.79 ± 0.03°
γ	90°
Cell volume	2661.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1406
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238822.cif
91243	2013-12-09	cif/ Adding structures of 2238822 via cif-deposit CGI script.	2238822.cif