Information card for entry 2234956

Structure parameters

• Chemical name: Dimethyl 2-(22,24-dimethyl-23-oxo-8,11,14-trioxa-25- azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaen-25-yl)but-2-enedioate
• Formula: C29 H33 N O8
• Calculated formula: C29 H33 N O8
• SMILES: O=C(OC)/C=C(/N1[C@H]2c3ccccc3OCCOCCOc3ccccc3[C@@H]1[C@H](C(=O)[C@H]2C)C)C(=O)OC
• Title of publication: Dimethyl 2-[22,24-dimethyl-23-oxo-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate
• Authors of publication: Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1588 - o1589
• a: 8.8135 ± 0.0004 Å
• b: 8.9469 ± 0.0004 Å
• c: 18.3067 ± 0.0009 Å
• α: 79.077 ± 0.001°
• β: 78.218 ± 0.001°
• γ: 69.8 ± 0.001°
• Cell volume: 1315.05 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes