Information card for entry 2243190

Structure parameters

• Chemical name: (1<i>RS</i>,21<i>SR</i>)-Diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate
• Formula: C30 H34 N2 O9
• Calculated formula: C30 H34 N2 O9
• SMILES: [C@H]12c3ccccc3OCCOCCOc3ccccc3[C@@H](C(=C(N)C1)C(=O)OCC)N2/C(=C/C(=O)OC)C(=O)OC.[C@@H]12c3ccccc3OCCOCCOc3ccccc3[C@H](C(=C(N)C1)C(=O)OCC)N2/C(=C/C(=O)OC)C(=O)OC
• Title of publication: One-pot synthesis of (1<i>RS</i>,21<i>SR</i>)-diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate
• Authors of publication: Tran, Thi Thanh Van; Le, Tuan Anh; Truong, Hong Hieu; Dao, Thi Nhung; Soldatenkov, Anatoly T.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1281 - 1284
• a: 9.1172 ± 0.0009 Å
• b: 10.3752 ± 0.001 Å
• c: 14.7482 ± 0.0014 Å
• α: 89.044 ± 0.002°
• β: 86.658 ± 0.002°
• γ: 82.896 ± 0.002°
• Cell volume: 1381.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes