Information card for entry 2212842

Structure parameters

• Chemical name: 2-(Bromophenylimino)-10-oxo-9-oxa-1-thia-3,4-diazaspiro[4.15]-3-eicosa-3-ene
• Formula: C22 H30 Br N3 O2 S
• Calculated formula: C22 H30 Br N3 O2 S
• SMILES: Brc1c(cccc1)N=C1N=NC2(CCCCCCCCCCC(=O)OCCC2)S1
• Title of publication: 2-(Bromophenylimino)-10-oxo-9-oxa-1-thia-3,4-diazaspiro[4.15]eicosa-3-ene
• Authors of publication: Li, Jian-Jun; Jin, Shu-Hui; Liang, Xiao-Mei; Yuan, De-Kai; Wang, Dao-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1940 - o1941
• a: 9.6152 ± 0.0018 Å
• b: 10.527 ± 0.002 Å
• c: 12.013 ± 0.002 Å
• α: 79.297 ± 0.004°
• β: 87.928 ± 0.004°
• γ: 79.413 ± 0.004°
• Cell volume: 1174.5 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes