3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-2,6-dimethylpyridine tetrahydrofuran solvate
Qian, Qun; Zhang, Jun; Zhang, Min; He, Xiang; Xia, YiBen; Acta Crystallographica Section E 64 (2008) o1334–; doi:10.1107/S1600536808018497

data_2218605
_publ_section_title
;3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-2,6-dimethylpyridine
 tetrahydrofuran solvate
;
_journal_coeditor_code           BH2175
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1334
_journal_paper_doi               10.1107/S1600536808018497
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H27 Cl2 N5 O2, C4 H8 O'
_chemical_formula_moiety         'C29 H27 Cl2 N5 O2, C4 H8 O'
_chemical_formula_sum            'C33 H35 Cl2 N5 O3'
_chemical_formula_weight         620.56
_chemical_melting_point_gt       489
_chemical_melting_point_lt       491
_chemical_name_systematic
;
3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-\
2,6-dimethylpyridine tetrahydrofuran solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.888(3)
_cell_length_b                   11.180(2)
_cell_length_c                   17.313(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.19
_cell_volume                     3231.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16422
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.358
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                2714
_reflns_number_total             5715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2175.cif
_cod_data_source_block           I
_cod_original_cell_volume        3231.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218605
_cod_database_fobs_code          2218605