Information card for entry 1555444

Structure parameters

• Formula: C20 H15 Br Cl N3 O3
• Calculated formula: C20 H15 Br Cl N3 O3
• SMILES: Brc1ccc(CN2n3c(Cl)cc(c3c3c(NC2=O)cccc3)CC(=O)O)cc1
• Title of publication: Chemoselective Alkylation for Diversity-Oriented Synthesis of 1,3,4-Benzotriazepin-2-ones and Pyrrolo[1,2][1,3,4]benzotriazepin-6-ones, Potential Turn Surrogates.
• Authors of publication: Douchez, Antoine; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6046 - 6049
• a: 8.8959 ± 0.0011 Å
• b: 13.3302 ± 0.0016 Å
• c: 15.9639 ± 0.0019 Å
• α: 90°
• β: 91.132 ± 0.005°
• γ: 90°
• Cell volume: 1892.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No