Information card for entry 7062231

Structure parameters

• Common name: SS2-99F1
• Chemical name: 4'-methoxyspiro[fluorene-9,3'-indazole]
• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: O(c1c2c(N=NC32c2c(c4c3cccc4)cccc2)ccc1)C
• Title of publication: N–S bond cleavage of tosyl hydrazones by dual reactive arynes: synthesis of diaryl sulfones, spiro[indazole-3,3′-indolin]-2′-one, and N-phenyl sulfonohydrazides
• Authors of publication: Smile, Suresh Snoxma; Shanmugam, Ponnusamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 3856 - 3863
• a: 8.7215 ± 0.0004 Å
• b: 8.0965 ± 0.0004 Å
• c: 21.5872 ± 0.0011 Å
• α: 90°
• β: 98.01 ± 0.002°
• γ: 90°
• Cell volume: 1509.48 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No