Information card for entry 4024510

Structure parameters

• Common name: 3-iodo-6-methyl-4-(phenylselenyl)-2H-chromene
• Chemical name: 3-iodo-6-methyl-4-(phenylselenyl)-2H-chromene
• Formula: C16 H13 I O Se
• Calculated formula: C16 H13 I O Se
• SMILES: IC1=C([Se]c2ccccc2)c2cc(ccc2OC1)C
• Title of publication: Synthesis of Organochalcogen Propargyl Aryl Ethers and Their Application in the Electrophilic Cyclization Reaction: An Efficient Preparation of 3-Halo-4-Chalcogen-2H-Benzopyrans
• Authors of publication: Benhur Godoi; Adriane Sperança; Davi F. Back; Ricardo Brandão; Cristina W. Nogueira; Gilson Zeni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3469 - 3477
• a: 8.4571 ± 0.0003 Å
• b: 9.2494 ± 0.0003 Å
• c: 10.8669 ± 0.0004 Å
• α: 85.591 ± 0.002°
• β: 70.701 ± 0.002°
• γ: 68.778 ± 0.001°
• Cell volume: 746.99 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No