Crystallography Open Database

Information card for entry 4026831

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Structure parameters

Formula	C15 H16 N5 O4 P
Calculated formula	C15 H16 N5 O4 P
SMILES	c1(c2c(ncn1)n(cn2)C[C@H]1CO[P@](=O)(CO1)Oc1ccccc1)N
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	8.2341 ± 0.0009 Å
b	8.3291 ± 0.0009 Å
c	12.9089 ± 0.0014 Å
α	90°
β	104.66 ± 0.002°
γ	90°
Cell volume	856.5 ± 0.16 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026831.cif
178447	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.	4026831.cif
80885	2013-04-11	cif/ Adding structures of 4026831 via cif-deposit CGI script.	4026831.cif