Information card for entry 2207698

Structure parameters

• Chemical name: 6-Bromo-1'-ethyl-4-(1-ethyl-3,3-dimethyl-2,3-dimethyl-1H-indolin-2- ylidenemethyl)-3',3'-dimethylspiro[3,4-dihydro-2H-1-benzopyran-2,2'(3'H)- 1H-indoline]
• Formula: C33 H37 Br N2 O
• Calculated formula: C33 H37 Br N2 O
• SMILES: Brc1cc2c(O[C@]3(N(c4c(C3(C)C)cccc4)CC)C[C@@H]2/C=C2/N(c3c(C2(C)C)cccc3)CC)cc1.Brc1cc2c(O[C@@]3(N(c4c(C3(C)C)cccc4)CC)C[C@H]2/C=C2/N(c3c(C2(C)C)cccc3)CC)cc1
• Title of publication: 6-Bromo-1'-ethyl-4-(1-ethyl-3,3-dimethyl-1<i>H</i>-indolin-2-ylidenemethyl)-3',3'-dimethylspiro[3,4-dihydro-2<i>H</i>-1-benzopyran-2,2'(3'<i>H</i>)-1'<i>H</i>-indoline], a dicondensed spiropyran
• Authors of publication: Zhang, Feng; Jin, Dan; Zhang, Yong; Zhang, De-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4085 - o4087
• a: 12.4808 ± 0.0015 Å
• b: 12.0528 ± 0.0015 Å
• c: 20.146 ± 0.003 Å
• α: 90°
• β: 107.031 ± 0.004°
• γ: 90°
• Cell volume: 2897.6 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes