Information card for entry 7129669

Structure parameters

• Common name: PH-ta-[2,4]-Ph
• Chemical name: 2,4-diphenyl-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine
• Formula: C25 H21 N O S
• Calculated formula: C25 H21 N O S
• SMILES: s1c(CN2[C@H](c3ccccc3)c3c(O[C@H]2c2ccccc2)cccc3)ccc1.s1c(CN2[C@@H](c3ccccc3)c3c(O[C@@H]2c2ccccc2)cccc3)ccc1
• Title of publication: Synthesis and Thermal Behaviour of Thiophene-Based Oxazine-Ring Substituted Benzoxazine Monomers & Polymers
• Authors of publication: Mukherjee, Sourav; Lochab, Bimlesh
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.598 ± 0.006 Å
• b: 9.723 ± 0.006 Å
• c: 18.055 ± 0.011 Å
• α: 90°
• β: 99.76 ± 0.018°
• γ: 90°
• Cell volume: 2007 ± 2 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No