<i>N</i>-[4-(Morpholinodiazenyl)phenyl]acetamide
Chin, Taylor; Fronczek, Frank R.; Isovitsch, Ralph; Acta Crystallographica Section E 65 (2009) o3206–; doi:10.1107/S160053680904937X

data_2224220
_publ_section_title
;
 <i>N</i>-[4-(Morpholinodiazenyl)phenyl]acetamide
;
_journal_coeditor_code           GK2239
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3206
_journal_paper_doi               10.1107/S160053680904937X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 N4 O2'
_chemical_formula_moiety         'C12 H16 N4 O2'
_chemical_formula_sum            'C12 H16 N4 O2'
_chemical_formula_weight         248.29
_chemical_name_common
;
4-[2-(4-acetamidophenyl)diazenyl]morpholine
;
_chemical_name_systematic
;
<i>N</i>-[4-(Morpholinodiazenyl)phenyl]acetamide
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 93.874(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6013(4)
_cell_length_b                   10.6114(3)
_cell_length_c                   9.2967(2)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.6
_cell_measurement_theta_min      3.5
_cell_volume                     1240.29(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11437
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         68.8
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0012(2)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.038
_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^)+(0.0421P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1655
_reflns_number_total             2249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224220
_cod_database_fobs_code          2224220