Information card for entry 2230413

Structure parameters

• Chemical name: 1-Benzyl-5-methoxy-2',3-dimethyl-4,6-dioxa-2-azaspiro[bicyclo[3.2.0]hept- 2-ene-7,4'-isoquinoline]-1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Formula: C22 H20 N2 O5
• Calculated formula: C22 H20 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc2[C@]21O[C@]1(OC(=N[C@@]21Cc1ccccc1)C)OC)C.O=C1N(C(=O)c2ccccc2[C@@]21O[C@@]1(OC(=N[C@]21Cc1ccccc1)C)OC)C
• Title of publication: 1-Benzyl-5-methoxy-2',3-dimethyl-4,6-dioxa-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Huang, Chengmei; Yu, Haitao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1311 - o1312
• a: 9.7261 ± 0.0002 Å
• b: 12.4444 ± 0.0002 Å
• c: 15.8413 ± 0.0003 Å
• α: 90°
• β: 108.884 ± 0.001°
• γ: 90°
• Cell volume: 1814.16 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0404
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes