Information card for entry 7227198

Structure parameters

• Formula: C16 H19 Cl N2 O2
• Calculated formula: C16 H19 Cl N2 O2
• SMILES: C1(=O)NC2(C(=O)N1Cc1ccc(cc1)Cl)CCCCCC2
• Title of publication: Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety
• Authors of publication: Lazić, Anita; Trišović, Nemanja; Radovanović, Lidija; Rogan, Jelena; Poleti, Dejan; Vitnik, Željko; Vitnik, Vesna; Ušćumlić, Gordana
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 469
• a: 6.434 ± 0.0013 Å
• b: 13.594 ± 0.003 Å
• c: 18.649 ± 0.004 Å
• α: 72.12 ± 0.03°
• β: 84.92 ± 0.03°
• γ: 84.41 ± 0.03°
• Cell volume: 1542 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No