Information card for entry 4027588

Structure parameters

• Formula: C36 H38 N3 O10
• Calculated formula: C36 H38 N3 O10
• SMILES: c12ccccc1[C@@]1([C@]3(C(=C(C(=C3C(=O)OC)NC3CCCCC3)C#N)O2)C(=O)OC)C(C(=O)OC)=C(C(=NC2CCCCC2)O1)C(=O)OC.c12ccccc1[C@]1([C@@]3(C(=C(C(=C3C(=O)OC)NC3CCCCC3)C#N)O2)C(=O)OC)C(C(=O)OC)=C(C(=NC2CCCCC2)O1)C(=O)OC
• 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: 10.6088 ± 0.0009 Å
• b: 11.2696 ± 0.0012 Å
• c: 15.5586 ± 0.0015 Å
• α: 70.237 ± 0.008°
• β: 85.636 ± 0.007°
• γ: 77.221 ± 0.007°
• Cell volume: 1707.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No