N-(4-Methoxy-3-nitrophenyl)acetamide
Hines III, James E.; Agu, Ogad A.; Deere, Curtistine J.; Fronczek, Frank R.; Uppu, Rao M.; IUCrData 8 (2023) x230298–; doi:10.1107/S2414314623002985

data_1568797
_publ_section_title
;
 &#x000D; N-(4-Methoxy-3-nitrophenyl)acetamide
;
_journal_coeditor_code           HB4429
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230298
_journal_paper_doi               10.1107/S2414314623002985
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C9 H10 N2 O4'
_chemical_formula_moiety         'C9 H10 N2 O4'
_chemical_formula_sum            'C9 H10 N2 O4'
_chemical_formula_weight         210.19
_chemical_name_systematic
;
<i>N</i>-(4-Methoxy-3-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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.313(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8740(8)
_cell_length_b                   7.0136(6)
_cell_length_c                   12.2891(12)
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      69.19
_cell_measurement_theta_min      5.33
_cell_volume                     936.48(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (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>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.363
_diffrn_reflns_theta_min         5.326
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>;  Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0926P)^2^+0.7816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                1360
_reflns_number_total             1675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4429.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568797
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              64483
_shelx_res_checksum              51313