Crystal structure of 2-[(5-amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)-oxy]-1-(4-meth-oxy-phen-yl)ethan-1-one 1,4-dioxane monosolvate.
Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 29–33; doi:10.1107/S205698902301054X

data_2022963
_publ_section_title
;
 Crystal structure of
 2-[(5-amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)-oxy]-1-(4-meth-oxy-phen-yl)ethan-1-one
 1,4-dioxane monosolvate.
;
_journal_coeditor_code           YZ2045
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1107/S205698902301054X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_moiety         'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_sum            'C23 H27 N3 O7 S'
_chemical_formula_weight         489.53
_chemical_name_common
'2-{[5-Amino-1-(4-methylbenzene-1-sulfonyl)-1<i>H</i>-pyrazol-3-yl]oxy}-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate'
_chemical_name_systematic
;
2-[(5-Amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one
1,4-dioxane monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                116.9553(12)
_cell_angle_beta                 104.8418(10)
_cell_angle_gamma                91.0281(10)
_cell_formula_units_Z            2
_cell_length_a                   8.26968(10)
_cell_length_b                   12.50096(14)
_cell_length_c                   12.76743(16)
_cell_measurement_reflns_used    105453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.0150
_cell_measurement_theta_min      2.5580
_cell_volume                     1123.39(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015a)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            187554
_diffrn_reflns_theta_full        44.000
_diffrn_reflns_theta_max         44.885
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         18415
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                16161
_reflns_number_total             18415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2045sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022963.cif.'
_cod_database_code               2022963
_cod_database_fobs_code          2022963
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              35270
_shelx_res_checksum              49975