Information card for entry 4035303

Structure parameters

• Formula: C17 H15 N O6
• Calculated formula: C17 H15 N O6
• SMILES: O=N(=O)c1ccccc1c1cc(ccc1C(=O)OC)C(=O)OCC
• Title of publication: (3 + 3) Annulation of Nitroallylic Acetates with Stabilized Sulfur Ylides for the Synthesis of 2-Aryl Terephthalates.
• Authors of publication: Satham, Lakshminarayana; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9471 - 9477
• a: 9.6495 ± 0.0003 Å
• b: 15.4042 ± 0.0004 Å
• c: 22.5104 ± 0.0006 Å
• α: 107.095 ± 0.002°
• β: 99.206 ± 0.002°
• γ: 98.222 ± 0.002°
• Cell volume: 3092.28 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0816
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No