N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide
Uppu, Rao M.; Fronczek, Frank R.; IUCrData 10 (2025) x250470–; doi:10.1107/S2414314625004705

data_1574819
_publ_section_title
;
 N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide
;
_journal_coeditor_code           HB4520
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250470
_journal_paper_doi               10.1107/S2414314625004705
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C10 H12 N2 O4'
_chemical_formula_moiety         'C10 H12 N2 O4'
_chemical_formula_sum            'C10 H12 N2 O4'
_chemical_formula_weight         224.22
_chemical_name_systematic
;
<i>N</i>-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2323(6)
_cell_length_b                   7.6198(3)
_cell_length_c                   19.8463(8)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      4.46
_cell_volume                     2152.28(15)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX5 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25336
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.486
_diffrn_reflns_theta_min         4.456
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       lath
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+0.5117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1853
_reflns_number_total             2301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4520.cif
_cod_data_source_block           I
_cod_database_code               1574819
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              21403
_shelx_res_checksum              12485