Information card for entry 4027590

Structure parameters

• Formula: C32 H35 N3 O10
• Calculated formula: C32 H35 N3 O10
• SMILES: c12ccccc1[C@@]1(C(=C(/C(=N/C(C)(C)C)O1)C(=O)OC)C(=O)OC)[C@@]1(/C(=N/C(C)(C)C)[C@@H](C(=C1O2)C(=O)OC)C(=O)OC)C#N.c12ccccc1[C@]1(C(=C(/C(=N/C(C)(C)C)O1)C(=O)OC)C(=O)OC)[C@]1(/C(=N/C(C)(C)C)[C@H](C(=C1O2)C(=O)OC)C(=O)OC)C#N
• Title of publication: One-Pot Five-Component Synthesis of Spirocyclopenta[b]chromene Derivatives and Their Acid-Catalyzed Rearrangement
• Authors of publication: Michael A. Terzidis; Tryfon Zarganes-Tzitzikas; Constantinos Tsimenidis; Julia Stephanidou-Stephanatou; Constantinos A. Tsoleridis; George E. Kostakis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9018 - 9028
• a: 12.4645 ± 0.0013 Å
• b: 14.0496 ± 0.001 Å
• c: 18.536 ± 0.002 Å
• α: 90°
• β: 104.63 ± 0.008°
• γ: 90°
• Cell volume: 3140.8 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No