Synthesis, crystal structure and Hirshfeld surface analysis of 2-azido-N-(2,6-dimethylphenyl)acetamide
El Moutaouakil Ala Allah, Abderrazzak; Kariuki, Benson M.; Al-Sulami, Ahlam I.; Basha, Maram T.; Allehyani, Basmah H.; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004530

data_2023521
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 2-azido-N-(2,6-dimethylphenyl)acetamide
;
_journal_coeditor_code           ZN2043
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004530
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C10 H12 N4 O'
_chemical_formula_moiety         'C10 H12 N4 O'
_chemical_formula_sum            'C10 H12 N4 O'
_chemical_formula_weight         204.24
_chemical_name_systematic
;
2-Azido-<i>N</i>-(2,6-dimethylphenyl)acetamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                93.584(6)
_cell_angle_beta                 90.385(5)
_cell_angle_gamma                99.905(5)
_cell_formula_units_Z            4
_cell_length_a                   4.8530(3)
_cell_length_b                   7.3504(5)
_cell_length_c                   29.862(3)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.6110
_cell_measurement_theta_min      5.9210
_cell_volume                     1047.13(14)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro CCD 43.120a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            4441
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.685
_diffrn_reflns_theta_min         4.451
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.810
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1273P)^2^+0.4349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                2956
_reflns_number_total             4441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2043.cif
_cod_data_source_block           I
_cod_original_cell_volume        1047.14(13)
_cod_database_code               2023521
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              13069
_shelx_res_checksum              50701