Information card for entry 7216530

Structure parameters

• Formula: C38 H36 N2 O6
• Calculated formula: C38 H36 N2 O6
• SMILES: OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.n1ccc(cc1)c1ccncc1
• Title of publication: Crystal engineering of homochiral molecular organization of naproxen in cocrystals and their thermal phase transformation studies
• Authors of publication: Manoj, K.; Tamura, Rui; Takahashi, Hiroki; Tsue, Hirohito
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5811
• a: 15.206 ± 0.006 Å
• b: 5.766 ± 0.002 Å
• c: 19.37 ± 0.008 Å
• α: 90°
• β: 111.189 ± 0.005°
• γ: 90°
• Cell volume: 1583.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1402
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No