Information card for entry 7150951

Structure parameters

• Formula: C28 H21 N O3
• Calculated formula: C28 H21 N O3
• SMILES: N1(C(=O)C(c2ccccc12)(C(=O)Oc1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Amidine catalysed O- to C-carboxyl transfer of heterocyclic carbonate derivatives
• Authors of publication: Joannesse, Caroline; Simal, Carmen; Concellón, Carmen; Thomson, Jennifer E.; Campbell, Craig D.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2900 - 2907
• a: 13.312 ± 0.003 Å
• b: 8.618 ± 0.0017 Å
• c: 19.427 ± 0.004 Å
• α: 90°
• β: 103.393 ± 0.005°
• γ: 90°
• Cell volume: 2168.1 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No