Information card for entry 1505672

Structure parameters

• Formula: C16 H29 Cl N4 O4
• Calculated formula: C16 H29 Cl N4 O4
• SMILES: [Cl-].O=C(Nc1cccc(c1N)C(=O)N)C1CC[NH+](CCC)CC1.O.O
• Title of publication: Process Development for ABT-472, a Benzimidazole PARP Inhibitor
• Authors of publication: Barkalow, Jufang H.; Breting, Jeffrey; Gaede, Bruce J.; Haight, Anthony R.; Henry, Rodger; Kotecki, Brian; Mei, Jianzhang; Pearl, Kurt B.; Tedrow, Jason S.; Viswanath, Shekhar K.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2007
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 693
• a: 30.683 ± 0.005 Å
• b: 30.683 ± 0.005 Å
• c: 8.352 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7863 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No