4-(4-Methoxyphenylamino)-3-phenylazo-3-penten-2-one
Kettmann, Viktor; Lokaj, Jan; Petr Šimunek; Vladimír Macháček; Acta Crystallographica Section C 57 (2001) 737–739; doi:10.1107/S0108270101004851

data_2012024
_publ_section_title
;
 4-(4-Methoxyphenylamino)-3-phenylazo-3-penten-2-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              737
_journal_page_last               739
_journal_paper_doi               10.1107/S0108270101004851
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H19 N3 O2 '
_chemical_formula_sum            'C18 H19 N3 O2'
_chemical_formula_weight         309.36
_chemical_melting_point          412
_chemical_name_systematic
;
3-Phenylazo-2-(4-methoxyphenylamino)-2-penten-4-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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.82(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.525(5)
_cell_length_b                   14.465(6)
_cell_length_c                   9.761(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     1625.3(11)
_computing_cell_refinement       'Syntex P2~1~ diffractometer software'
_computing_data_collection
'Syntex P2~1~ diffractometer software (Pavel\<c\'ik, 1987)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) '
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3054
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      1.270(10)
_exptl_crystal_density_method    'flotation in bromoform/cyclohexane '
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         .112
_refine_diff_density_min         -.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .932
_refine_ls_R_factor_all          .1530
_refine_ls_R_factor_gt           .0695
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1394
_reflns_number_gt                1319
_reflns_number_total             2890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1141.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_original_formula_sum        'C18 H19 N3 O2 '
_cod_database_code               2012024
_cod_database_fobs_code          2012024