Information card for entry 4023816

Structure parameters

• Chemical name: phenyl 4-chloro-2-nitrobenzoate
• Formula: C13 H8 Cl N O4
• Calculated formula: C13 H8 Cl N O4
• SMILES: Clc1cc(c(cc1)C(=O)Oc1ccccc1)N(=O)=O
• Title of publication: An Efficient Approach to Chiral C8/C9-Piperazino-Substituted 1,4-Benzodiazepin-2-ones as Peptidomimetic Scaffolds
• Authors of publication: Stefania Butini; Emanuele Gabellieri; Paul Brady Huleatt; Giuseppe Campiani; Silvia Franceschini; Margherita Brindisi; Sindu Ros; Salvatore Sanna Coccone; Isabella Fiorini; Ettore Novellino; Gianluca Giorgi; Sandra Gemma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8458 - 8468
• a: 8.211 ± 0.0008 Å
• b: 11.857 ± 0.001 Å
• c: 13.609 ± 0.0012 Å
• α: 90°
• β: 107.48 ± 0.03°
• γ: 90°
• Cell volume: 1263.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No