α,α-Bis(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl benzoate and α-(1-methyl-4-trifluoromethyl-3-pyrazolyl)-α-(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl benzoate: an investigation into the direction of diazomethane addition to α,α-bis(3,3,3-trifluoropropynyl)benzyl benzoate
Barlow, M.G.; Pritchard, R.G.; Tajammal, S.; Tipping, A.E.; Acta Crystallographica Section C 50 (1994) 1487–1490; doi:10.1107/S0108270194002519

data_2010049
_publ_section_title
;\a,\a-Bis(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl benzoate and
 \a-(1-methyl-4-trifluoromethyl-3-pyrazolyl)-\a-(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl
 benzoate: an investigation into the direction of diazomethane addition to
 \a,\a-bis(3,3,3-trifluoropropynyl)benzyl benzoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1487
_journal_page_last               1490
_journal_paper_doi               10.1107/S0108270194002519
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H18 F6 N4 O2'
_chemical_formula_structural     'C24 H18 F6 N4 O2'
_chemical_formula_sum            'C24 H18 F6 N4 O2'
_chemical_formula_weight         508.42
_chemical_melting_point          418
_chemical_name_systematic
;
[\a,\a-Bis(1-methyl-4-trifluoromethylpyrazol-3-yl)]benzyl benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.503(3)
_cell_length_b                   10.268(3)
_cell_length_c                   21.750(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.64
_cell_measurement_theta_min      12.37
_cell_volume                     2328.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989)
;
_computing_data_reduction        'TEXSAN PROCESS (MSC, 1985)'
_computing_molecular_graphics    'TEXSAN: ORTEPII (Johnson. 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'TEXSAN: Mithril (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4624
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1205
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30662
_refine_diff_density_min         -0.23204
_refine_ls_goodness_of_fit_obs   2.550
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.0054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0360
_reflns_number_observed          1975
_reflns_number_total             4370
_reflns_observed_criterion       I>3\sI
_cod_data_source_file            li1106.cif
_cod_data_source_block           UMIST39
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010049