Information card for entry 7232789

Structure parameters

• Formula: C15 H11 Cl N2 O
• Calculated formula: C15 H11 Cl N2 O
• Title of publication: Chirality-dependent halogen bonds in axially chiral quinazolin-4-one derivatives bearing ortho-halophenyl groups
• Authors of publication: Imai, Tomomi; Niijima, Erina; Terada, Shumpei; Wzorek, Alicja; Soloshonok, Vadim A.; Hori, Akiko; Kitagawa, Osamu
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 3385
• a: 17.616 ± 0.003 Å
• b: 5.6004 ± 0.001 Å
• c: 12.779 ± 0.002 Å
• α: 90°
• β: 98.051 ± 0.006°
• γ: 90°
• Cell volume: 1248.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No