Information card for entry 1555839

Structure parameters

• Formula: C21 H20 Cl N O3
• Calculated formula: C21 H20 Cl N O3
• SMILES: Clc1ccc2C(=O)OC(c2c1)c1c(O)c2CCCN3CCCCc(c1)c23
• 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: 8.3659 ± 0.0008 Å
• b: 8.5097 ± 0.001 Å
• c: 13.3207 ± 0.0017 Å
• α: 108.425 ± 0.011°
• β: 106.74 ± 0.01°
• γ: 90.498 ± 0.009°
• Cell volume: 856.37 ± 0.19 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No