Information card for entry 1557570

Structure parameters

• Formula: C20 H18 N2 O5
• Calculated formula: C20 H18 N2 O5
• SMILES: O1[C@H]2[C@H]([C@@H](C(=O)O)[C@@H]1C=C2)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Supramolecular chemistry under mechanochemical conditions: a small molecule template generated and integrated into a molecular-to-supramolecular and back-to-molecular cascade reaction
• Authors of publication: Yelgaonkar, Shweta P.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 3569 - 3573
• a: 8.27 ± 0.0008 Å
• b: 9.1848 ± 0.0009 Å
• c: 12.4194 ± 0.0012 Å
• α: 71.619 ± 0.005°
• β: 82.065 ± 0.005°
• γ: 79.191 ± 0.005°
• Cell volume: 876.19 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0791
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No