2-Azido-<i>N</i>-(4-methylphenyl)acetamide
Missioui, Mohcine; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef; IUCrData 7 (2022) x220621–; doi:10.1107/S2414314622006216

data_1567405
_publ_section_title
;
 2-Azido-<i>N</i>-(4-methylphenyl)acetamide
;
_journal_coeditor_code           TK4079
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x220621
_journal_paper_doi               10.1107/S2414314622006216
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C9 H10 N4 O'
_chemical_formula_moiety         'C9 H10 N4 O'
_chemical_formula_sum            'C9 H10 N4 O'
_chemical_formula_weight         190.21
_chemical_name_systematic
;
2-Azido-<i>N</i>-(4-methylphenyl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.3560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.4362(4)
_cell_length_b                   21.3403(6)
_cell_length_c                   9.2949(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1458
_cell_measurement_theta_min      3.7239
_cell_volume                     2833.11(14)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL 2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21650
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.152
_diffrn_reflns_theta_min         3.724
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+1.2801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                4161
_reflns_number_total             5486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4079sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567405
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              4643
_shelx_res_checksum              38334
_cod_database_fobs_code 1567405