Information card for entry 7218717

Structure parameters

• Chemical name: melatoninpimelic acid cocrystal
• Formula: C20 H28 N2 O6
• Calculated formula: C20 H28 N2 O6
• SMILES: OC(=O)CCCCCC(=O)O.O=C(NCCc1c2cc(OC)ccc2[nH]c1)C
• Title of publication: Thermodynamics and preliminary pharmaceutical characterization of a melatonin‒pimelic acid cocrystal prepared by a melt crystallization method
• Authors of publication: Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 612
• a: 5.2497 ± 0.0003 Å
• b: 49.977 ± 0.002 Å
• c: 7.6897 ± 0.0005 Å
• α: 90°
• β: 104.573 ± 0.006°
• γ: 90°
• Cell volume: 1952.6 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No