Information card for entry 4023959

Structure parameters

• Formula: C14 H10 Cl2 N4
• Calculated formula: C14 H10 Cl2 N4
• SMILES: Clc1nc2ncn(c2c(Cl)n1)C1c2ccccc2CC1
• 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: 7.5555 ± 0.0012 Å
• b: 12.711 ± 0.002 Å
• c: 14.92 ± 0.003 Å
• α: 98.359 ± 0.003°
• β: 103.597 ± 0.003°
• γ: 97.752 ± 0.003°
• Cell volume: 1356.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No