Information card for entry 7242313

Structure parameters

• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: C1(=O)NC2(C(=O)N1C(=O)c1ccccc1)CCCCC2
• Title of publication: On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives
• Authors of publication: Gak Simić, Kristina; Đorđević, Ivana; Lazić, Anita; Radovanović, Lidija; Petković-Benazzouz, Marija; Rogan, Jelena; Trišović, Nemanja; Janjić, Goran
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 13
• Pages of publication: 2606 - 2622
• a: 6.3079 ± 0.0013 Å
• b: 10.573 ± 0.002 Å
• c: 11.415 ± 0.002 Å
• α: 67.21 ± 0.03°
• β: 78.84 ± 0.03°
• γ: 76.16 ± 0.03°
• Cell volume: 677.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No