<i>N</i>-(3-Diacetylamino-2-methoxy-5-methylphenyl)acetamide
Polson, Matthew I. J.; Steel, Peter J.; Acta Crystallographica Section E 63 (2007) o4796–o4796; doi:10.1107/S1600536807058308

data_2216722
_publ_section_title
;
 <i>N</i>-(3-Diacetylamino-2-methoxy-5-methylphenyl)acetamide
;
_journal_coeditor_code           PV2043
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4796
_journal_page_last               o4796
_journal_paper_doi               10.1107/S1600536807058308
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 N2 O4'
_chemical_formula_moiety         'C14 H18 N2 O4'
_chemical_formula_sum            'C14 H18 N2 O4'
_chemical_formula_weight         278.30
_chemical_name_systematic
;
N-(3-Diacetylamino-2-methoxy-5-methylphenyl)acetamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2781(2)
_cell_length_b                   9.5338(2)
_cell_length_c                   20.4017(5)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.358
_cell_volume                     1415.63(6)
_computing_cell_refinement       'APEX2 (Bruker 2004)'
_computing_data_collection       'APEX2 (Bruker 2004)'
_computing_data_reduction        'APEX2 (Bruker 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Version 1.08; Farrugia, 1997) and Mercury
(Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'pubCIF, (version 1.9.0_c)'
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS (Sheldrick 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18272
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1397
_reflns_number_total             1481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2043.cif
_cod_data_source_block           I
_cod_database_code               2216722
_cod_database_fobs_code          2216722