Information card for entry 1555835

Structure parameters

• Formula: C15 H21 N O5
• Calculated formula: C15 H21 N O5
• SMILES: [O-]C(=O)c1c(cc(cc1)C(=O)O)C=O.[NH+](CC)(CC)CC
• Title of publication: Scalable Regioselective Synthesis of Rhodamine Dyes.
• Authors of publication: Dwight, Stephen J.; Levin, Sergiy
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5316 - 5319
• a: 8.8765 ± 0.0003 Å
• b: 9.1065 ± 0.0003 Å
• c: 9.7523 ± 0.0003 Å
• α: 96.026 ± 0.003°
• β: 90.185 ± 0.002°
• γ: 110.137 ± 0.003°
• Cell volume: 735.38 ± 0.04 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 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: 0.0431
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No