Crystallography Open Database

Information card for entry 4030008

Preview

Coordinates	4030008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Cl3 N O6 P
Calculated formula	C18 H23 Cl3 N O6 P
SMILES	[P@]1(=O)(N(CCCl)CCCl)O[C@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C)c1ccc(Cl)cc1
Title of publication	Further Evidence on the Favorable Role of the Anomeric Effect on the Cleavage of HepDirect and Cyclophosphamide Prodrugs.
Authors of publication	Sartillo-Piscil, Fernando; Quintero, Leticia; Cruz-Gregorio, Silvano; Espinosa-Aguirre, Javier; Elinos-Baez, Carmen M; Höpfl, Herbert; Serrano, Abel
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	20
Pages of publication	9647 - 9654
a	6.2184 ± 0.0015 Å
b	16.744 ± 0.004 Å
c	10.777 ± 0.003 Å
α	90°
β	91.444 ± 0.004°
γ	90°
Cell volume	1121.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
178479 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030008.cif
127129	2014-11-12	cif/ Updating files of 4030007, 4030008 Original log message: Adding full bibliography for 4030007--4030008.cif.	4030008.cif
125038	2014-10-07	cif/ Adding structures of 4030008 via cif-deposit CGI script.	4030008.cif