Hydrogen-bonded chains in 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-methoxyphenyl)propenone and 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)propenone
Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) o414–o416; doi:10.1107/S0108270105014435

data_2014922
_publ_section_title
;Hydrogen-bonded chains in
 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-methoxyphenyl)propenone
 and
 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)propenone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o414
_journal_page_last               o416
_journal_paper_doi               10.1107/S0108270105014435
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H21 Cl N2 O4'
_chemical_formula_moiety         'C22 H21 Cl N2 O4'
_chemical_formula_sum            'C22 H21 Cl N2 O4'
_chemical_formula_weight         412.86
_chemical_name_systematic
;
3-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(3,4,5-
trimethoxyphenyl)propenone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.8250(10)
_cell_angle_beta                 82.750(2)
_cell_angle_gamma                79.459(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5118(2)
_cell_length_b                   8.8121(3)
_cell_length_c                   15.6709(4)
_cell_measurement_reflns_used    4486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.19
_cell_volume                     1004.10(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'WinGX (Farrugia, 1999) and SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19609
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,  2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3927
_reflns_number_total             4486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1844.cif
_cod_data_source_block           II
_cod_database_code               2014922
_cod_database_fobs_code          2014922