Information card for entry 1554952

Structure parameters

• Formula: C25 H25 N O2 S
• Calculated formula: C25 H25 N O2 S
• SMILES: s1c2c(c3c(c2cc1c1ccc(N(C)C)cc1)cccc(c3)C(C)C)C(=O)OC
• Title of publication: Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties
• Authors of publication: Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2801
• a: 6.07714 ± 0.00018 Å
• b: 13.1618 ± 0.0003 Å
• c: 27.1117 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2168.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No