Information card for entry 7062336

Structure parameters

• Formula: C23 H27 N3 O7 S
• Calculated formula: C23 H27 N3 O7 S
• SMILES: S(=O)(C)C.O=C1NC(=O)C(=CN1c1ccc2c(c(c(N)c2C(=O)OCC)C(=O)OCC)cc1)C
• Title of publication: Azulene tethered N-aryl nucleobases: synthesis, morphology and biochemical evaluations
• Authors of publication: Meher, Sagarika; Sharma, Nagendra K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 5593 - 5597
• a: 8.767 ± 0.0001 Å
• b: 10.6359 ± 0.0002 Å
• c: 14.115 ± 0.0002 Å
• α: 108.665 ± 0.001°
• β: 99.074 ± 0.001°
• γ: 101.146 ± 0.001°
• Cell volume: 1188.79 ± 0.03 ų
• Cell temperature: 256 ± 40 K
• Ambient diffraction temperature: 256 ± 40 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: 0.0463
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0268
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No