Information card for entry 7207950

Structure parameters

• Formula: C29 H24 Br N O
• Calculated formula: C29 H24 Br N O
• SMILES: Brc1ccc([C@H](N[C@@H](C)c2cccc3ccccc23)c2c(O)ccc3ccccc23)cc1
• Title of publication: Investigation on the weak interactions assembling the crystal structures of Betti bases
• Authors of publication: Cardellicchio, Cosimo; Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella, Joan F.; Capitelli, Francesco
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3972
• a: 10.783 ± 0.0005 Å
• b: 13.494 ± 0.0019 Å
• c: 15.938 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2319.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No