Information card for entry 2215663

Structure parameters

• Common name: Heptazoline
• Chemical name: 2,8-Dihydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: Oc1c(c2[nH]c3c(O)cccc3c2cc1C=O)CC=C(C)C
• Title of publication: 2,8-Dihydroxy-1-(3-methylbut-2-enyl)-9<i>H</i>-carbazole-3-carbaldehyde
• Authors of publication: Hoong-Kun Fun; Surat Laphookhieo; Wisanu Maneerat; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3964 - o3965
• a: 4.7749 ± 0.0001 Å
• b: 18.8511 ± 0.0006 Å
• c: 16.0164 ± 0.0005 Å
• α: 90°
• β: 97.931 ± 0.002°
• γ: 90°
• Cell volume: 1427.88 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes