Information card for entry 7241582

Structure parameters

• Formula: C19 H20 N6 O4
• Calculated formula: C19 H20 N6 O4
• SMILES: O.O.O=C1N(c2nc[nH]c2C(=O)N1C)C.n1c2c(ccc3c2nccc3)ccc1
• Title of publication: Physical stability enhancement and antimicrobial properties of a sodium ionic cocrystal with theophylline
• Authors of publication: Majodina, Siphumelele; Ndima, Lubabalo; Abosede, Olufunso O.; Hosten, Eric C.; Lorentino, Carolline M. A.; Frota, Heloísa F.; Sangenito, Leandro S.; Branquinha, Marta H.; Santos, André L. S.; Ogunlaja, Adeniyi S.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 335 - 352
• a: 9.3613 ± 0.0004 Å
• b: 7.0465 ± 0.0003 Å
• c: 14.5134 ± 0.0007 Å
• α: 90°
• β: 103.023 ± 0.002°
• γ: 90°
• Cell volume: 932.74 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No