Information card for entry 2243404

Structure parameters

• Chemical name: 3-{[6,7-Dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate
• Formula: C30 H30 N4 O6
• Calculated formula: C30 H30 N4 O6
• SMILES: O(c1cc2CCN(C(c2cc1OC)c1ccc(N(=O)=O)cc1)/C=C\1c2nc3ccccc3c(=O)n2CC1)C.CO
• Title of publication: Stereochemistry of the methylidene-bridged quinazoline-isoquinoline alkaloid 3-{[6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate
• Authors of publication: Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 914 - 919
• a: 16.326 ± 0.004 Å
• b: 8.0566 ± 0.0019 Å
• c: 20.565 ± 0.005 Å
• α: 90°
• β: 104.497 ± 0.006°
• γ: 90°
• Cell volume: 2618.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes