Information card for entry 7214370

Structure parameters

• Chemical name: Methyl 16-[N'-(Pyridin-2-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(C4)=N/NC(=O)c1ccccn1)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: 8.2469 ± 0.0006 Å
• b: 20.1562 ± 0.0015 Å
• c: 15.1218 ± 0.0011 Å
• α: 90°
• β: 95.938 ± 0.001°
• γ: 90°
• Cell volume: 2500.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No