Crystallography Open Database

Information card for entry 4026830

Preview

Coordinates	4026830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N3 O6 P
Calculated formula	C15 H20 N3 O6 P
SMILES	c1(=O)nc(ccn1C[C@H]1CO[P@](=O)(CO1)Oc1ccccc1)N.CO
Title of publication	Structure of Cyclic Nucleoside Phosphonate Ester Prodrugs: An Inquiry
Authors of publication	Ivan S. Krylov; Valeria M. Zakharova; Michaela Serpi; Ralf Haiges; Boris A. Kashemirov; Charles E. McKenna
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	684 - 689
a	6.9562 ± 0.001 Å
b	6.9956 ± 0.001 Å
c	34.129 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1660.8 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0715
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026830.cif
80884	2013-04-11	cif/ Adding structures of 4026830 via cif-deposit CGI script.	4026830.cif