4-[(4-Hydroxy-3-iodo-5-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Jing, Zuo-Liang; Yao, Si-Qing; Chen, Xin; Yang, Nan; Acta Crystallographica Section E 63 (2007) o3605–o3605; doi:10.1107/S1600536807035519

data_2214756
_publ_contact_author_address
;
'College of Sciences
Tianjin University of Science and Technology
Tianjin 300457
P. R. China'
;
_publ_contact_author_email       jzl74@tust.edu.cn
_publ_contact_author_fax         086(022)60600808
_publ_contact_author_name        ' Jing Zuo-Liang'
_publ_contact_author_phone       086(022)60601178
_publ_section_title
4-[(4-Hydroxy-3-iodo-5-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_journal_coeditor_code           IS2180
_journal_date_accepted           2007-07-20
_journal_date_recd_electronic    2007-06-08
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3605
_journal_page_last               o3605
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807035519
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 I N3 O3'
_chemical_formula_moiety         'C19 H18 I N3 O3'
_chemical_formula_sum            'C19 H18 I N3 O3'
_chemical_formula_weight         463.26
_chemical_name_systematic
;
4-[(4-Hydroxy-3-iodo-5-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-
dihydropyrazol-3-one
;
_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                 93.089(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.855(3)
_cell_length_b                   11.189(4)
_cell_length_c                   13.431(4)
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1779.0(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19273
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+9.7939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3195
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2180.cif
_cod_data_source_block           I
_cod_original_cell_volume        1778.8(9)
_cod_database_code               2214756
_cod_database_fobs_code          2214756