Information card for entry 2202055

Structure parameters

• Chemical name: (rac-2SR,3RS,5SR)-Spiro[3-methoxycarbonyl-1-azabicyclo[3.3.0]octane-2,1'- acenaphthylen]-2'-one
• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: O=C(OC)[C@H]1[C@@]2(N3[C@H](C1)CCC3)C(=O)c1cccc3cccc2c13.O=C(OC)[C@@H]1[C@]2(N3[C@@H](C1)CCC3)C(=O)c1cccc3cccc2c13
• Title of publication: (<i>rac</i>-2<i>SR</i>,3<i>RS</i>,5<i>SR</i>)-Spiro[3-methoxycarbonyl-1-azabicyclo[3.3.0]octane-2,1'-acenaphthylen]-2'-one
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Álvarez-Rúa, C.; García-Granda, S.; Sharma, I.; Pardasani, R. T.; Mehrotra, R. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o280 - o282
• a: 9.5206 ± 0.0001 Å
• b: 14.7738 ± 0.0002 Å
• c: 14.6958 ± 0.0002 Å
• α: 90°
• β: 129.182 ± 0.001°
• γ: 90°
• Cell volume: 1602.25 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes