2-[(3<i>R</i>,6<i>R</i>)-6-Methyl-2,5-dioxomorpholin-3-yl]-<i>N</i>-(propan-2-yl)acetamide
Lu, De-dai; Zhang, Hu; Luo, Juan; Yang, Li-qiang; Duan, Peng-xue; Acta Crystallographica Section E 68 (2012) o896–; doi:10.1107/S1600536812007945

data_2234057
_publ_section_title
;
 2-[(3<i>R</i>,6<i>R</i>)-6-Methyl-2,5-dioxomorpholin-3-yl]-<i>N</i>-(propan-2-yl)acetamide
;
_journal_coeditor_code           YK2036
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o896
_journal_paper_doi               10.1107/S1600536812007945
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H16 N2 O4'
_chemical_formula_moiety         'C10 H16 N2 O4'
_chemical_formula_sum            'C10 H16 N2 O4'
_chemical_formula_weight         228.25
_chemical_name_systematic
;
2-[(3<i>R</i>,6<i>R</i>)-6-methyl-2,5-dioxomorpholin-3-yl]-
<i>N</i>-(propan-2-yl)acetamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.476(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.038(3)
_cell_length_b                   5.678(2)
_cell_length_c                   12.656(5)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.63
_cell_volume                     556.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3796
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0381P)^2^+0.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                973
_reflns_number_total             1111
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        556.6(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234057
_cod_database_fobs_code          2234057