Information card for entry 2221129

Structure parameters

• Chemical name: 3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride dihydrate
• Formula: C11 H17 Cl N2 O3
• Calculated formula: C11 H17 Cl N2 O3
• SMILES: O[C@H]1CCN2Cc3ccccc3[NH+]=C12.O.O.[Cl-]
• Title of publication: 3-Hydroxy-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-4-ium chloride dihydrate: (+)-vasicinol hydrochloride dihydrate from <i>Peganum harmala</i> L
• Authors of publication: Khan, Amir Muhammad; Abbas, Ghulam; Qureshi, Rizwana Aleem; Khan, Uzma; Ghufran, Muhammad Asad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o474 - o475
• a: 7.0386 ± 0.0006 Å
• b: 9.5752 ± 0.001 Å
• c: 18.4041 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1240.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes