Crystal Structure of 3-Acetoxy-2-methyl-<i>N</i>-(4-nitrophenyl)benzamide
KANSIZ, Sevgi; ÇAKMAK, Sükriye; DEGE, Necmi; MERAL, Güngör; KÜTÜK, Halil; X-ray Structure Analysis Online 34 (2018) 17–; doi:10.2116/xraystruct.34.17

data_1551554
_publ_section_title
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 Crystal Structure of
 3-Acetoxy-2-methyl-&lt;i&gt;N&lt;/i&gt;-(4-nitrophenyl)benzamide
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_publ_section_keywords
;
crystal structure
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_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              17
_journal_paper_doi               10.2116/xraystruct.34.17
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C16 H14 N2 O5'
_chemical_formula_sum            'C16 H14 N2 O5'
_chemical_formula_weight         314.29
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-09 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 103.182(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8658(3)
_cell_length_b                   17.1661(10)
_cell_length_c                   15.1938(7)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.82
_cell_volume                     1489.60(14)
_computing_cell_refinement       'STOE X-AREA(Stoe & Cie, 2002)'
_computing_data_collection       'STOE X-AREA(Stoe & Cie, 2002)'
_computing_data_reduction        'STOE X-RED(Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'WinGX (Farrugia, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w-scan rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.817
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1954
_reflns_number_total             2932
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {b611d153-08a7-4622-b9c1-205019f44e6a}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            34_17_1.txt
_cod_data_source_block           shelx
_cod_database_code               1551554
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              95548
_shelx_hkl_checksum              73061
_publcif_funding_html
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;