Information card for entry 7061246

Structure parameters

• Chemical name: (6R,12S)-4,10-dimethoxy-13-(thiophen-2-ylmethyl)-6,12-dihydro-6,12-epiminodibenzo[b,f][1,5]dioxocine
• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: [C@@H]12c3c(c(ccc3)OC)O[C@@H](c3c(c(ccc3)OC)O1)N2Cc1cccs1.[C@H]12c3c(c(ccc3)OC)O[C@H](c3c(c(ccc3)OC)O1)N2Cc1cccs1
• Title of publication: The crystal structure and characterization of a co-product in the synthesis of a Schiff base give evidence of its zwitterionic nature in the solid state
• Authors of publication: Rodríguez, M. R.; Espino, G. A.; Piro, O. E.; Echeverría, G. A.; Parajón-Costa, B. S.; González-Baró, A. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 3130 - 3139
• a: 9.274 ± 0.0006 Å
• b: 9.9087 ± 0.0007 Å
• c: 11.313 ± 0.0006 Å
• α: 99.48 ± 0.005°
• β: 102.576 ± 0.005°
• γ: 112.887 ± 0.007°
• Cell volume: 898.1 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No