Crystallography Open Database

Information card for entry 4303545

Preview

Coordinates	4303545.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trimethoxy-methyl-acetyl-p-nitrophenyl-dioxaphospholane
Chemical name	(4RS,5RS)-4-acetyl-4-methyl-5-(4-nitrophenyl)- 2,2,2-trimethoxy-1,3,2-dioxaphospholane
Formula	C14 H20 N O8 P
Calculated formula	C14 H20 N O8 P
SMILES	P1(O[C@@H](c2ccc(N(=O)=O)cc2)[C@@](O1)(C)C(=O)C)(OC)(OC)OC.P1(O[C@H](c2ccc(N(=O)=O)cc2)[C@](O1)(C)C(=O)C)(OC)(OC)OC
Title of publication	Preparation of an Isocyano-β-diketone via its Metal Complexes, by Use of Metal Ions as Protecting Groups
Authors of publication	Yixun Zhang; Andrew W. Maverick
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	10512 - 10518
a	13.383 ± 0.002 Å
b	17.884 ± 0.002 Å
c	13.509 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3233.3 ± 0.9 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179073 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/35.	4303545.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303545.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303545.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303545.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303545.cif