Information card for entry 4510268

Structure parameters

• Formula: C48 H66 N4 O5
• Calculated formula: C48 H66 N4 O5
• SMILES: Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.O=C(N)c1ccncc1.O=C(N)c1ccncc1
• Title of publication: Formulation of Liquid Propofol as a Cocrystalline Solid
• Authors of publication: McKellar, Scott C.; Kennedy, Alan R.; McCloy, Neil C.; McBride, Eileen; Florence, Alastair J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2422
• a: 9.8183 ± 0.0004 Å
• b: 15.427 ± 0.0006 Å
• c: 46.7832 ± 0.0017 Å
• α: 81.262 ± 0.003°
• β: 88.059 ± 0.003°
• γ: 89.925 ± 0.003°
• Cell volume: 6999.8 ± 0.5 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2768
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No