Information card for entry 2014169

Structure parameters

• Chemical name: dimethyl 10b'-(4-fluorostyryl)-8',9'-dimethoxy-4-nitro-5',6'-dihydro-spiro[9H- fluorene-9,1'(10b'H)-pyrrolo[2,1-a]isoquinoline]-2',3'-dicarboxylate
• Formula: C38 H31 F N2 O8
• Calculated formula: C38 H31 F N2 O8
• SMILES: Fc1ccc(/C=C/[C@@]23N(C(=C([C@]42c2ccccc2c2ccc(N(=O)=O)cc42)C(=O)OC)C(=O)OC)CCc2c3cc(OC)c(OC)c2)cc1.Fc1ccc(/C=C/[C@]23N(C(=C([C@@]42c2ccccc2c2ccc(N(=O)=O)cc42)C(=O)OC)C(=O)OC)CCc2c3cc(OC)c(OC)c2)cc1
• Title of publication: A new photochromic tetrahydroindolizine
• Authors of publication: Li Feng; Zhi-Ming Li; Yong-Sheng Tan; Min-Qin Chen; Lin-Hong Weng; Feng-Gang Tao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o473 - o474
• a: 12.2895 ± 0.0016 Å
• b: 20.015 ± 0.003 Å
• c: 13.4042 ± 0.0018 Å
• α: 90°
• β: 98.739 ± 0.002°
• γ: 90°
• Cell volume: 3258.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes