Information card for entry 7215541

Structure parameters

• Common name: (S,S)-1,2-bis-(2-benzoyloxypropanoyl)-1,2-dibenzoylhydrazine
• Chemical name: (S,S)-1,2-bis- (2-benzoyloxypropanoyl)-1,2-dibenzoylhydrazine
• Formula: C34 H28 N2 O8
• Calculated formula: C34 H28 N2 O8
• SMILES: O=C(N(N(C(=O)[C@H](OC(=O)c1ccccc1)C)C(=O)c1ccccc1)C(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C
• Title of publication: Stereostructural behaviour of N‒N atropisomers: Two conglomerate crystallisations and a crystallisation-induced deracemisation
• Authors of publication: Arthur, Richard J.; Coogan, Michael P.; Casadesus, Meritxell; Haigh, Robert; Headspith, D. A.; Francesconi, M. Grazia; Laye, Rebecca H.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 610 - 619
• a: 10.362 ± 0.002 Å
• b: 10.943 ± 0.002 Å
• c: 25.892 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200394
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No