Information card for entry 1555443

Structure parameters

• Formula: C28 H32 Br N3 O3
• Calculated formula: C28 H32 Br N3 O3
• SMILES: Brc1ccc(CN2N=C(c3c(N(C2=O)CC(=O)OC(C)(C)C)cccc3)C(CC=C)CC=C)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: 16.0245 ± 0.0009 Å
• b: 8.5681 ± 0.0005 Å
• c: 19.233 ± 0.0011 Å
• α: 90°
• β: 95.076 ± 0.002°
• γ: 90°
• Cell volume: 2630.3 ± 0.3 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No