Crystallography Open Database

Information card for entry 4023348

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Structure parameters

Formula	C16 H18 Cl N4 O3 P
Calculated formula	C16 H18 Cl N4 O3 P
SMILES	Clc1nc(P(=O)(OCC)OCC)c2ncn(c2n1)Cc1ccccc1
Title of publication	Synthesis of Novel C6-Phosphonated Purine Nucleosides under Microwave Irradiation by SNAr-Arbuzov Reaction
Authors of publication	Gui-Rong Qu; Ran Xia; Xi-Ning Yang; Jian-Guo Li; Dong-Chao Wang; Hai-Ming Guo
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	2416 - 2419
a	8.5503 ± 0.001 Å
b	9.8828 ± 0.0012 Å
c	11.4198 ± 0.0014 Å
α	78.062 ± 0.001°
β	76.282 ± 0.001°
γ	83.652 ± 0.001°
Cell volume	915.26 ± 0.19 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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