Information card for entry 1555838

Structure parameters

• Formula: C34 H33 Cl N2 O3
• Calculated formula: C34 H33 Cl N2 O3
• SMILES: Clc1cc2c(cc1)C(=O)OC12c2c(Oc3c4c5c(cc13)CCCCN5CCC4)c1c3N(CCC1)CCCCc3c2
• 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: 7.61287 ± 0.0001 Å
• b: 18.37433 ± 0.0002 Å
• c: 18.9503 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.79 ± 0.05 ų
• Cell temperature: 99.8 ± 0.2 K
• Ambient diffraction temperature: 99.8 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No