4-({4-[1-(Methoxyimino)ethyl]anilino}(phenyl)methylene)-3-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Yao, Jian; Gao, Su-Xia; Dong, Wen-Kui; Tong, Jun-Feng; Gong, Shang-Sheng; Acta Crystallographica Section E 65 (2009) o3122–o3123; doi:10.1107/S1600536809048326

data_2224214
_publ_section_title
4-({4-[1-(Methoxyimino)ethyl]anilino}(phenyl)methylene)-3-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
_journal_coeditor_code           FL2280
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3122
_journal_page_last               o3123
_journal_paper_doi               10.1107/S1600536809048326
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H24 N4 O2'
_chemical_formula_moiety         'C26 H24 N4 O2'
_chemical_formula_sum            'C26 H24 N4 O2'
_chemical_formula_weight         424.49
_chemical_melting_point_gt       454
_chemical_melting_point_lt       456
_chemical_name_systematic
;
4-({4-[1-(Methoxyimino)ethyl]anilino}(phenyl)methylene)-3-methyl-
2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_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                68.5360(10)
_cell_angle_beta                 76.654(2)
_cell_angle_gamma                76.182(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3550(6)
_cell_length_b                   11.1609(13)
_cell_length_c                   14.9700(12)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.277
_cell_measurement_theta_min      2.889
_cell_volume                     1096.46(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5654
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.014(5)
_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   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1078P)^2^+0.3814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                1861
_reflns_number_total             3781
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2280.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224214
_cod_database_fobs_code          2224214