Information card for entry 7246292

Structure parameters

• Formula: C35 H33 N5 O4 S
• Calculated formula: C35 H33 N5 O4 S
• SMILES: s1nc2c(c1N1C3(c4c(Oc5c3ccc(N(CC)CC)c5)cc(N(CC)CC)cc4)c3ccccc3C1=O)cc(N(=O)=O)cc2
• Title of publication: Spirocyclic rhodamine B benzoisothiazole derivative: a multi-stimuli fluorescent switch manifesting ethanol-responsiveness, photo responsiveness, and acidochromism.
• Authors of publication: Battula, Himabindu; Nath, Moromi; Mishra, Sabyashachi; Jayanty, Subbalakshmi
• Journal of publication: RSC advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 5134 - 5148
• a: 10.6549 ± 0.0001 Å
• b: 24.1161 ± 0.0003 Å
• c: 12.81 ± 0.0002 Å
• α: 90°
• β: 111.908 ± 0.002°
• γ: 90°
• Cell volume: 3053.88 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No