Information card for entry 4034950

Structure parameters

• Formula: C16 H14 N2 O6
• Calculated formula: C16 H14 N2 O6
• SMILES: O=N(=O)[C@@]12O[C@@](C=C1)([C@@H]1[C@H]2C(=O)N(C1=O)Cc1ccccc1)CO.O=N(=O)[C@]12O[C@](C=C1)([C@H]1[C@@H]2C(=O)N(C1=O)Cc1ccccc1)CO
• Title of publication: Preparation and Characterization of a Small Library of Thermally-Labile End-Caps for Variable-Temperature Triggering of Self-Immolative Polymers.
• Authors of publication: Taimoory, S. Maryamdokht; Sadraei, S. Iraj; Fayoumi, Rose Anne; Nasri, Sarah; Revington, Matthew; Trant, John F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4427 - 4440
• a: 17.002 ± 0.004 Å
• b: 6.3616 ± 0.0011 Å
• c: 13.302 ± 0.003 Å
• α: 90°
• β: 93.621 ± 0.007°
• γ: 90°
• Cell volume: 1435.9 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No