Information card for entry 7215015

Structure parameters

• Common name: GBPL4ABA
• Formula: C16 H22 N2 O3
• Calculated formula: C16 H22 N2 O3
• SMILES: O=C1NCC2(C1)CCCCC2.O=C(O)c1ccc(N)cc1
• Title of publication: Tailoring aqueous solubility of a highly soluble compound via cocrystallization: effect of coformer ionization, pHmax and solute‒solvent interactions
• Authors of publication: Maheshwari, Chinmay; André, Vânia; Reddy, Sreenivas; Roy, Lilly; Duarte, Teresa; Rodríguez-Hornedo, Naír
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 4801
• a: 5.928 ± 0.0006 Å
• b: 18.465 ± 0.002 Å
• c: 14.208 ± 0.001 Å
• α: 90°
• β: 99.259 ± 0.005°
• γ: 90°
• Cell volume: 1535 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No