Information card for entry 7214369

Structure parameters

• Chemical name: Methyl 16-[N'-(pyridin-4-ylcarbonyl)hydrazono]- ent-beyeran-19-oate
• Formula: C27 H37 N3 O3
• Calculated formula: C27 H37 N3 O3
• SMILES: C1CC[C@@]([C@H]2CC[C@@]34[C@H]([C@]12C)CC[C@@](C3)(/C(=N/NC(=O)c1ccncc1)C4)C)(C)C(=O)OC
• Title of publication: Z’=2 crystallization of the three isomeric piridinoylhydrazone derivatives of isosteviol: Inclusion of an “extra” molecule in a unitcell as a “cost” of transferring a robust mirror-symmetrical H-bonding motif from an racemic environment into a homochiral one
• Authors of publication: Lodochnikova, Olga; Dobrynin, Alexey B.; Andreeva, Olga V.; Strobykina, Irina Yu; Kataev, Vladimir E.; Litvinov, Igor
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 8.015 ± 0.002 Å
• b: 19.658 ± 0.005 Å
• c: 15.418 ± 0.004 Å
• α: 90°
• β: 93.118 ± 0.004°
• γ: 90°
• Cell volume: 2425.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No