Crystallography Open Database

Information card for entry 1519481

1519480 << 1519481 >> 1519482

Preview

Coordinates	1519481.cif

Structure parameters

Formula	C22 H28 N O2 P
Calculated formula	C22 H28 N O2 P
SMILES	P(C[C@H]1N(C(=O)OC(C)(C)C)CCC1)(c1ccccc1)c1ccccc1
Title of publication	C22H28NO2P
Authors of publication	Hii, Mimi; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	888
a	9.7279 ± 0.0002 Å
b	10.2527 ± 0.0002 Å
c	20.2703 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2021.7 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519481.cif
136040	2015-05-11	cif/ Adding structures of 1519481 via cif-deposit CGI script.	1519481.cif