Information card for entry 1573458

Structure parameters

• Formula: C24 H17 N O S
• Calculated formula: C24 H17 N O S
• SMILES: S1[C@@]23[C@@H](C(=O)c4ccccc4C2=Nc2ccccc12)C[C@@H]3c1ccccc1.S1[C@]23[C@H](C(=O)c4ccccc4C2=Nc2ccccc12)C[C@H]3c1ccccc1
• Title of publication: Regio- and diastereoselective synthesis of cyclobutylated phenothiazines <i>via</i> [2 + 2] photocycloaddition: demonstrating wavelength-gated cycloreversion inside live cells.
• Authors of publication: Sharangi, Sanhati; Chakraborty, Barsha; Jha, Raushan Kumar; Mandal, Swarnadeep; Koner, Apurba Lal; Kumar, Sangit
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 709 - 720
• a: 11.7018 ± 0.0007 Å
• b: 13.6726 ± 0.0008 Å
• c: 21.985 ± 0.0014 Å
• α: 90°
• β: 91.133 ± 0.003°
• γ: 90°
• Cell volume: 3516.8 ± 0.4 ų
• Cell temperature: 139 ± 2 K
• Ambient diffraction temperature: 139 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No