Information card for entry 4027589

Structure parameters

• Formula: C32 H34 Cl N3 O10
• Calculated formula: C32 H34 Cl N3 O10
• SMILES: c1c(ccc2c1[C@]1([C@]3([C@H](C(=C(/C3=N\C(C)(C)C)C(=O)OC)C(=O)OC)O2)C#N)C(C(=O)OC)=C(C(=NC(C)(C)C)O1)C(=O)OC)Cl.c1c(ccc2c1[C@@]1([C@@]3([C@@H](C(=C(/C3=N\C(C)(C)C)C(=O)OC)C(=O)OC)O2)C#N)C(C(=O)OC)=C(C(=NC(C)(C)C)O1)C(=O)OC)Cl
• 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: 18.019 ± 0.004 Å
• b: 15.495 ± 0.003 Å
• c: 23.592 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6587 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1753
• Residual factor for significantly intense reflections: 0.1529
• Weighted residual factors for significantly intense reflections: 0.3297
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No