Information card for entry 2108210

Structure parameters

• Formula: C18 H16 Cl N3 O2
• Calculated formula: C18 H16 Cl N3 O2
• SMILES: [nH+]1cnc(c2cc(c(cc12)OC)OC)Nc1cc(ccc1)C#C.[Cl-]
• Title of publication: Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids
• Authors of publication: Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 42 - 48
• a: 9.507 ± 0.002 Å
• b: 7.9958 ± 0.0017 Å
• c: 43.262 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3288.6 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes