Information card for entry 7158611

Structure parameters

• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: O=C(OC)N1[C@@H]([C@H](C(=N\O)\[C@@H]1c1ccccc1)c1ccccc1)C(=O)OCC.O=C(OC)N1[C@H]([C@@H](C(=N\O)\[C@H]1c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: A mild one-pot transformation of nitroalkanes to ketones or aldehydes <i>via</i> a visible-light photocatalysis-hydrolysis sequence.
• Authors of publication: Hsu, Yin-Yin; Luo, Sheng-Qi; Hong, Bor-Cherng; Chien, Su-Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 3292 - 3302
• a: 5.7351 ± 0.0001 Å
• b: 41.9722 ± 0.0012 Å
• c: 8.3858 ± 0.0002 Å
• α: 90°
• β: 107.644 ± 0.001°
• γ: 90°
• Cell volume: 1923.63 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No