Crystallography Open Database

Information card for entry 4023960

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Structure parameters

Formula	C8 H4 Cl2 N4
Calculated formula	C8 H4 Cl2 N4
SMILES	Clc1nc2n(cnc2c(Cl)n1)CC#C
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	3.9928 ± 0.0003 Å
b	20.724 ± 0.0014 Å
c	11.2562 ± 0.0008 Å
α	90°
β	98.975 ± 0.001°
γ	90°
Cell volume	920.01 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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