Crystal structure and Hirshfeld surface analysis of 2-azido-<i>N</i>-(4-fluorophenyl)acetamide
Missioui, Mohcine; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef; Acta Crystallographica Section E 78 (2022) 855–859; doi:10.1107/S2056989022006764

data_2244138
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-azido-<i>N</i>-(4-fluorophenyl)acetamide
;
_journal_coeditor_code           VM2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              855
_journal_page_last               859
_journal_paper_doi               10.1107/S2056989022006764
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H7 F N4 O'
_chemical_formula_moiety         'C8 H7 F N4 O'
_chemical_formula_sum            'C8 H7 F N4 O'
_chemical_formula_weight         194.18
_chemical_name_systematic
;
2-Azido-<i>N</i>-(4-fluorophenyl)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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.378(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8398(7)
_cell_length_b                   19.0207(11)
_cell_length_c                   9.3307(5)
_cell_measurement_reflns_used    8481
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      68.2848
_cell_measurement_theta_min      2.3229
_cell_volume                     1778.93(18)
_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>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12623
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.495
_diffrn_reflns_theta_min         4.411
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_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    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0828P)^2^+0.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                2545
_reflns_number_total             3224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2266sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244138
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.868
_shelx_hkl_checksum              65949
_shelx_res_checksum              94882
_cod_database_fobs_code 2244138