Information card for entry 1555833

Structure parameters

• Formula: C22 H21 N O5
• Calculated formula: C22 H21 N O5
• SMILES: O1C(=O)c2ccc(cc2C1c1c(O)c2c3N(CCCCc3c1)CCC2)C(=O)O
• 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: 8.5998 ± 0.0003 Å
• b: 9.2091 ± 0.0005 Å
• c: 13.2372 ± 0.0007 Å
• α: 84.15 ± 0.004°
• β: 72.472 ± 0.004°
• γ: 64.512 ± 0.005°
• Cell volume: 901.91 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0627
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No