Information card for entry 4510267

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: 9.8166 ± 0.0015 Å
• b: 15.448 ± 0.003 Å
• c: 17.313 ± 0.003 Å
• α: 114.971 ± 0.007°
• β: 100.174 ± 0.009°
• γ: 90.326 ± 0.009°
• Cell volume: 2333.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1869
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No