Information card for entry 4502538

Structure parameters

• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: C(=O)(/C=C/c1cc(OC)c(O)cc1)O.C(=O)(N)c1cccnc1.O
• Title of publication: Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?
• Authors of publication: Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2152
• a: 6.9389 ± 0.0002 Å
• b: 33.46 ± 0.001 Å
• c: 7.3179 ± 0.0003 Å
• α: 90°
• β: 116.652 ± 0.002°
• γ: 90°
• Cell volume: 1518.51 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No