(5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone
Avezov, Kuvondik G.; Umarov, Bako B.; Talipov, Samat A.; Kunafiev, Rishad J.; Ibragimov, Bakhtiyar T.; IUCrData 1 (2016) x160316–; doi:10.1107/S2414314616003163

data_1542602
_publ_section_title
;
 (5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone
;
_journal_coeditor_code           SU4011
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160316
_journal_paper_doi               10.1107/S2414314616003163
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H11 F3 N2 O3'
_chemical_formula_moiety         'C12 H11 F3 N2 O3'
_chemical_formula_sum            'C12 H11 F3 N2 O3'
_chemical_formula_weight         288.23
_chemical_melting_point          401
_chemical_name_common
;
5-Hydroxy-1-(2-hydroxybenzoyl)-3-methyl-5-(trifluoromethyl)pyrazoline
;
_chemical_name_systematic
(5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)(2-hydroxyphenyl)methanone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 105.863(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9339(11)
_cell_length_b                   10.6614(9)
_cell_length_c                   12.6802(14)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1520
_cell_measurement_theta_min      4.1010
_cell_volume                     1291.8(2)
_computing_cell_refinement
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_computing_data_collection
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_computing_data_reduction
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9624
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4867
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         76.5731
_diffrn_reflns_theta_min         3.6237
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.1383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                1558
_reflns_number_total             2618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1542602
_cod_database_fobs_code          1542602
_shelx_hkl_checksum              22798
_shelx_res_checksum              67087