Information card for entry 1573461

Structure parameters

• Formula: C30 H21 N O S
• Calculated formula: C30 H21 N O S
• SMILES: S1c2c(N=C3c4ccccc4C(=O)[C@@H]4[C@]13[C@@H](c1ccccc1)[C@@H]4c1ccccc1)cccc2.S1c2c(N=C3c4c(C(=O)[C@@H]5[C@@H]([C@@H](c6ccccc6)[C@]135)c1ccccc1)cccc4)cccc2
• 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: 5.9514 ± 0.0019 Å
• b: 16.6 ± 0.005 Å
• c: 22.163 ± 0.007 Å
• α: 90°
• β: 90.368 ± 0.014°
• γ: 90°
• Cell volume: 2189.5 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.235
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.2794
• Weighted residual factors for all reflections included in the refinement: 0.3453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No