Information card for entry 1503989

Structure parameters

• Formula: C18 H21 N O5
• Calculated formula: C18 H21 N O5
• SMILES: [C@@]1(C=C2c3cc(c(cc3CCN2C1=O)OC)OC)([C@@H](C(=O)O)C)C.[C@]1(C=C2c3cc(c(cc3CCN2C1=O)OC)OC)([C@H](C(=O)O)C)C
• Title of publication: One-step synthesis of complex nitrogen heterocycles from imines and alkyl-substituted maleic anhydrides.
• Authors of publication: Tang, Yuchen; Fettinger, James C.; Shaw, Jared T.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3802 - 3805
• a: 12.7255 ± 0.0006 Å
• b: 9.7373 ± 0.0005 Å
• c: 26.8842 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No