Information card for entry 7153232

Structure parameters

• Formula: C26 H21 Br N2 O
• Calculated formula: C26 H21 Br N2 O
• SMILES: Brc1cccc2N=C3N(c4ccccc4C(=O)[C@]3(c12)C/C=C/C)Cc1ccccc1
• Title of publication: Studies on the Claisen rearrangements in the indolo[2,3-b]quinoline system.
• Authors of publication: Voûte, Nicholas; Philp, Douglas; Slawin, Alexandra M. Z.; Westwood, Nicholas J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 442 - 450
• a: 8.7486 ± 0.0017 Å
• b: 9.3067 ± 0.0019 Å
• c: 13.714 ± 0.003 Å
• α: 101.33 ± 0.03°
• β: 99.93 ± 0.03°
• γ: 90.56 ± 0.03°
• Cell volume: 1077.3 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No