Synthesis and crystal structure of 2-azido-N-(4-nitrophenyl)acetamide, C8H7N5O3
Missioui, Mohcine; Guerrab, Walid; Mague, Joel T.; Ramli, Youssef; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1429–1430; doi:10.1515/ncrs-2020-0348

data_8105485
_publ_section_title
;
 Synthesis and crystal structure of 2-azido-N-(4-nitrophenyl)acetamide,
 C8H7N5O3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1429
_journal_page_last               1430
_journal_paper_doi               10.1515/ncrs-2020-0348
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C8 H7 N5 O3'
_chemical_formula_sum            'C8 H7 N5 O3'
_chemical_formula_weight         221.19
_chemical_name_systematic
;
2-azido-N-(4-nitrophenyl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.909(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0340(2)
_cell_length_b                   21.1023(9)
_cell_length_c                   9.2880(4)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2219
_cell_measurement_theta_min      2.2008
_cell_volume                     983.04(7)
_computing_cell_refinement       '<i>SAINT</i> [7]'
_computing_data_collection       '<i>APEX3</i> [7]'
_computing_data_reduction        '<i>SAINT</i> [7]'
_computing_molecular_graphics    '<i>DIAMOND</i> [6]'
_computing_publication_material  '<i>SHELXTL</i> [7]'
_computing_structure_refinement  '<i>SHELXL-2018/1</i> [10]'
_computing_structure_solution    '<i>SHELXT</i> [9]'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         1.930
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> ([8])'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.189
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.838
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1983
_reflns_number_total             2649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0348_suppl.cif
_cod_data_source_block           JTM1035_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105485
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.978