Information card for entry 7230184

Structure parameters

• Formula: C101 H97 Cl3 N16
• Calculated formula: C101 H97 Cl3 N16
• Title of publication: Synthesis of an unusual quinazoline alkaloid: theoretical and experimental investigations of its structural, electronic, molecular and biological properties
• Authors of publication: Lone, Shabir H.; Jameel, Salman; Bhat, Muzzaffar A.; Lone, Rayees A.; Butcher, Ray J.; Bhat, Khursheed A.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 8259
• a: 12.8967 ± 0.0004 Å
• b: 13.9278 ± 0.0003 Å
• c: 23.2246 ± 0.0007 Å
• α: 91.563 ± 0.002°
• β: 99.587 ± 0.003°
• γ: 95.136 ± 0.002°
• Cell volume: 4093.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1073
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.265
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No