Information card for entry 1503137

Structure parameters

• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: C1(=O)[C@H]2C[C@@]([C@@H](c3cccc(c23)OC)O)(C)O1.C1(=O)[C@@H]2C[C@]([C@H](c3cccc(c23)OC)O)(C)O1
• Title of publication: Synthesis of the isoquinocycline-pyrrolopyrrole substructure.
• Authors of publication: Cordes, Jens; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3808 - 3811
• a: 11.0204 ± 0.0005 Å
• b: 8.2388 ± 0.0005 Å
• c: 12.1197 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1100.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No