Information card for entry 7207805

Structure parameters

• Formula: C18 H24 N2 O4
• Calculated formula: C18 H15 N2 O4
• SMILES: O=C1NC2(C(=O)N1)CCC(Oc1ccc(cc1)OCCCC)CC2
• Title of publication: Supramolecular hydrogen-bonding patterns in 4′-substituted cyclohexane-5-spirohydantoin
• Authors of publication: Graus, Sara; Uriel, Santiago; Serrano, José Luis
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3759
• a: 6.047 ± 0.002 Å
• b: 6.272 ± 0.003 Å
• c: 26.102 ± 0.008 Å
• α: 89.21 ± 0.04°
• β: 85.91 ± 0.03°
• γ: 66.67 ± 0.04°
• Cell volume: 906.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No