Information card for entry 1571555

Structure parameters

• Formula: C13 H14 Cl N3 O2
• Calculated formula: C13 H14 Cl N3 O2
• SMILES: Clc1ccc(N2C(=O)N=C(N3CCOCC3)C2)cc1
• Title of publication: New Findings on the Crystal Polymorphism of Imepitoin.
• Authors of publication: Bruni, Giovanna; Capsoni, Doretta; Pellegrini, Anna; Altomare, Angela; Coduri, Mauro; Ferrara, Chiara; Galinetto, Pietro; Molteni, Renato
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2024
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1724
• a: 14.8687 ± 0.0006 Å
• b: 7.2434 ± 0.0002 Å
• c: 12.5592 ± 0.0004 Å
• α: 90°
• β: 107.559 ± 0.0008°
• γ: 90°
• Cell volume: 1289.6 ± 0.08 ų
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 0.06576
• Goodness-of-fit parameter for all reflections: 1.29822
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.354176 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No