Crystal structure of N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl] propanamide, C~11~H~14~N~2~O~5~S
Zukerman-Schpector, J.; Domingues, N. L. C.; Olivato, P. R.; Mondino, M. G.; Reis, A. K. C. A.; Rittner, R.; Lima, F. S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 161–162; doi:

data_8101947
_publ_section_title
;
Crystal structure of N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl]
propanamide, C~11~H~14~N~2~O~5~S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               162
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C11 H14 N2 O5 S'
_chemical_formula_sum            'C11 H14 N2 O5 S'
_chemical_formula_weight         286.30
_chemical_name_systematic
; 
 N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl]propanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.723(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4329(9)
_cell_length_b                   23.631(3)
_cell_length_c                   7.900(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      10.94
_cell_volume                     1297.8(3)
_computing_cell_refinement       'Nonius CAD-4, 1998'
_computing_data_collection       'Nonius CAD-4, 1998'
_computing_data_reduction        'XCAD4 - CAD4'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WiGX'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       theta/2theta
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2615
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0401P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1349
_reflns_number_total             2433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1745.cff
_cod_data_source_block           jzs-0206
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101947