Information card for entry 7201670

Structure parameters

• Common name: 2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate
• Chemical name: 2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate
• Formula: C21 H16 Br2 O8
• Calculated formula: C21 H16 Br2 O8
• SMILES: Brc1ccc(C(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OC(=O)c2ccc(Br)cc2)cc1.Brc1ccc(C(=O)O[C@@H]2C3OC4O[C@H]2C(O)[C@@H](O4)[C@@H]3OC(=O)c2ccc(Br)cc2)cc1
• Title of publication: Crystal-to-crystal transformation amongst dimorphs of racemic 2,6-di-O-(p-halo benzoyl)-myo-inositol 1,3,5-orthoformates that achieves halogen bonding contacts
• Authors of publication: Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 288
• a: 6.825 ± 0.003 Å
• b: 8.33 ± 0.004 Å
• c: 18.181 ± 0.009 Å
• α: 80.744 ± 0.009°
• β: 88.609 ± 0.009°
• γ: 83.038 ± 0.01°
• Cell volume: 1012.6 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No