Information card for entry 7157818

Structure parameters

• Chemical name: 1,3-Phenylenediamine
• Formula: C6 H8 N2
• Calculated formula: C6 H8 N2
• SMILES: Nc1cc(N)ccc1
• Title of publication: <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery.
• Authors of publication: Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 446 - 456
• a: 8.0887 ± 0.0001 Å
• b: 11.9923 ± 0.0002 Å
• c: 23.8075 ± 0.0004 Å
• α: 90°
• β: 90.9951 ± 0.0006°
• γ: 90°
• Cell volume: 2309.03 ± 0.06 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No