Crystallography Open Database

Information card for entry 4023958

Preview

Coordinates	4023958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl2 N4
Calculated formula	C15 H12 Cl2 N4
SMILES	Clc1nc2n(cnc2c(Cl)n1)C1c2ccccc2CCC1
Title of publication	Mitsunobu Coupling of Nucleobases and Alcohols: An Efficient, Practical Synthesis for Novel Nonsugar Carbon Nucleosides
Authors of publication	Weibing Lu; Sujata Sengupta; Jeffrey L. Petersen; Novruz G. Akhmedov; Xiaodong Shi
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	5012 - 5015
a	17.4807 ± 0.0015 Å
b	11.8848 ± 0.001 Å
c	14.4491 ± 0.0012 Å
α	90°
β	105.444 ± 0.002°
γ	90°
Cell volume	2893.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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