Information card for entry 8105366

Structure parameters

• Formula: C18 H14 B N O3
• Calculated formula: C18 H14 B N O3
• SMILES: [B]12([n]3c(c4c(O2)cccc4)cccc3c2ccccc2O1)OC
• Title of publication: The crystal structure of 8a-methoxy 8a-methoxy-1,5,8a,9a-tetrahydro-4H-8,9-dioxa-3a1λ4-aza-8aλ4, C18H14BNO3
• Authors of publication: Ding, Siyi; Ma, Qiang; Zhu, Min; Miao, Zongcheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1021 - 1022
• a: 9.258 ± 0.0017 Å
• b: 11.95 ± 0.002 Å
• c: 13.076 ± 0.002 Å
• α: 90°
• β: 99.15 ± 0.002°
• γ: 90°
• Cell volume: 1428.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0632
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No