Crystallography Open Database

Information card for entry 1507441

Preview

Coordinates	1507441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N2 O3 P S
Calculated formula	C24 H21 N2 O3 P S
SMILES	S=P(NC(c1c2ccccc2ccc1)C)(Oc1ccc(N(=O)=O)cc1)c1ccccc1
Title of publication	Stereochemical Study of Phosphonothioate Cleavage by a Metallomicelle
Authors of publication	Moss, Robert A.; Gong, Paul K.; Morales-Rojas, Hugo
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	11
Pages of publication	1835
a	9.76 ± 0.001 Å
b	9.994 ± 0.001 Å
c	12.081 ± 0.002 Å
α	90°
β	107.99 ± 0.01°
γ	90°
Cell volume	1120.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1507441.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507441.cif
53968	2012-04-20	cif/ Adding structures of 1507441 via cif-deposit CGI script.	1507441.cif