Information card for entry 7158918

Structure parameters

• Chemical name: Ethyl 3'-chloro-6'-methyl-2,2'-spirobi[chromene]-3-carboxylate
• Formula: C21 H17 Cl O4
• Calculated formula: C21 H17 Cl O4
• SMILES: C12(C(=Cc3c(cccc3)O1)C(=O)OCC)C(=Cc1c(ccc(c1)C)O2)Cl
• Title of publication: BF3•OEt2-Catalyzed synthesis of 2,2'-spirobi-2H-1-benzopyrans from 2H-chromenes
• Authors of publication: Mudulkar, Sairam; Kolla, Sai Teja; Balasubramanian, Sridhar; Bhimapaka, China Raju
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.7937 ± 0.0007 Å
• b: 10.0005 ± 0.0008 Å
• c: 11.2448 ± 0.0009 Å
• α: 92.85 ± 0.001°
• β: 111.87 ± 0.001°
• γ: 95.702 ± 0.001°
• Cell volume: 909.14 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No