4(5)-(<i>p</i>-Methoxyphenylazo)-2-methylimidazole
Anulewicz, R.; Maciejewska, D.; Acta Crystallographica Section C 52 (1996) 2943–2945; doi:10.1107/S0108270196007007

data_2005639
_publ_section_title
;
 4(5)-(<i>p</i>-Methoxyphenylazo)-2-methylimidazole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2943
_journal_page_last               2945
_journal_paper_doi               10.1107/S0108270196007007
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C11 H12 N4 O1'
_chemical_formula_sum            'C11 H12 N4 O'
_chemical_formula_weight         216.24
_chemical_melting_point          .158E-157
_chemical_name_systematic        2-methyl-4(5)-(p-methoxyphenylazo)imidazole
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.077(2)
_cell_length_b                   9.631(2)
_cell_length_c                   20.945(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      15.5
_cell_volume                     2230.2(8)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma, 1991)'
_computing_data_reduction        'Kuma KM-4 Software'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1656
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3736
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0145(19)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_obs          0.0931
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.2104P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2690
_refine_ls_wR_factor_obs         0.2349
_reflns_number_observed          2649
_reflns_number_total             3619
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1202.cif
_cod_data_source_block           I
_cod_original_cell_volume        2230.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H12 N4 O1'
_cod_database_code               2005639