Information card for entry 7119165

Structure parameters

• Chemical name: Cyheptamiede Form-III
• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O=C(N)C1c2ccccc2CCc2ccccc12
• Title of publication: Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs
• Authors of publication: Vijay K. Srirambhatla; Rui Guo; Sarah L. Price; Alastair J. Florence
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7384
• a: 9.0171 ± 0.0005 Å
• b: 11.0071 ± 0.0006 Å
• c: 23.9483 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2376.9 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8911
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No