Information card for entry 2018014

Structure parameters

• Common name: <i>N</i>-benzyl-2-[(7-hydroxy-3',3'-dimethyl-3'<i>H</i>-spiro[chromene-2,1'- isobenzofuran]-8-yl)methylidene]hydrazinecarbothioamide
• Chemical name: 1-benzyl-3-({7'-hydroxy-3,3-dimethylspiro[2-benzofuran-1,2'-chromene]-8'- ylmethylidene}amino)thiourea
• Formula: C27 H25 N3 O3 S
• Calculated formula: C27 H25 N3 O3 S
• SMILES: S=C(N/N=C/c1c(O)ccc2C=CC3(Oc12)OC(c1c3cccc1)(C)C)NCc1ccccc1
• Title of publication: Novel hydrazone derivatives of 7-hydroxy-3',3'-dimethyl-3'<i>H</i>-spiro[chromene-2,1'-isobenzofuran]-8-carbaldehyde
• Authors of publication: Bulanov, Antony; Shcherbakov, Igor N.; Popov, Leonid D.; Shasheva, E. Y.; Belikov, P. A.; Starikova, Zoya A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o85 - o88
• a: 8.4023 ± 0.0014 Å
• b: 9.4893 ± 0.0015 Å
• c: 15.21 ± 0.003 Å
• α: 87.02 ± 0.004°
• β: 83.192 ± 0.004°
• γ: 77.714 ± 0.004°
• Cell volume: 1176.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1334
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes