Information card for entry 7239600

Structure parameters

• Common name: darunavir dihydrate
• Chemical name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4- ((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1- phenylbutan-2-yl)carbamate dihydrate
• Formula: C27 H41 N3 O9 S
• Calculated formula: C27 H41 N3 O9 S
• Title of publication: Spontaneous single-crystal to single-crystal transition with self-healing cracks involving solvent exchange
• Authors of publication: Shen, Jie; Bai, Hongzhen; Zhou, Xinbo; Liu, Jiyong; Hu, Xiurong; Chu, Paul K.; Tang, Guping
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1102
• a: 9.9965 ± 0.0005 Å
• b: 16.562 ± 0.001 Å
• c: 18.7532 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3104.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No