Information card for entry 7206989

Structure parameters

• Formula: C14 H20 N2 O3
• Calculated formula: C14 H20 N2 O3
• SMILES: O=C(Nc1ccccc1)CCCCCCC(=O)NO
• Title of publication: A cocrystal is the key intermediates for the production of a new polymorph of Vorinostat
• Authors of publication: Puigjaner, Cristina; Barbas, Rafael; Portell, Anna; Valverde, Ismael; Vila, Xavier; Alcobé, Xavier; Font-Bardia, Mercè; Prohens, Rafel
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 362
• a: 15.027 ± 0.011 Å
• b: 5.096 ± 0.003 Å
• c: 18.258 ± 0.007 Å
• α: 90°
• β: 104.15 ± 0.03°
• γ: 90°
• Cell volume: 1355.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No