Information card for entry 7100578

Structure parameters

• Common name: Tri-O-p-chloro-benzoyl-myo-inositol 1,3,5-orthoformate
• Formula: C28 H19 Cl3 O9
• Calculated formula: C28 H19 Cl3 O9
• SMILES: Clc1ccc(C(=O)OC2C3OC4OC(C3OC(=O)c3ccc(Cl)cc3)C(OC(=O)c3ccc(Cl)cc3)C2O4)cc1
• Title of publication: Concomitant Dimorphs of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different halogen bonding contacts: first order crystal-to-crystal thermal phase transition of Kinetic form to the thermodynamic form
• Authors of publication: M. Bhadbhade; R.G. Gonnade; A.K. Sanki; M.S. Shashidhar
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 10.274 ± 0.0017 Å
• b: 11.2899 ± 0.0018 Å
• c: 12.717 ± 0.002 Å
• α: 75.582 ± 0.003°
• β: 86.976 ± 0.003°
• γ: 68.503 ± 0.003°
• Cell volume: 1328 ± 0.4 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No