<i>N</i>-(3-Hydroxymethyl-5-nitrophenyl)acetamide dimethyl sulfoxide solvate
Khan, Gul S.; Lehmann, Anna L.; George R. Clark; Barker, David; Acta Crystallographica Section E 63 (2007) o3983–o3983; doi:10.1107/S1600536807042778

data_2215631
_publ_section_title
;
 <i>N</i>-(3-Hydroxymethyl-5-nitrophenyl)acetamide dimethyl sulfoxide
 solvate
;
_journal_coeditor_code           PK2041
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3983
_journal_page_last               o3983
_journal_paper_doi               10.1107/S1600536807042778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 N2 O4, C2 H6 O S'
_chemical_formula_moiety         'C9 H10 N2 O4, C2 H6 O S'
_chemical_formula_sum            'C11 H16 N2 O5 S'
_chemical_formula_weight         288.32
_chemical_name_systematic
;
<i>N</i>-(3-Hydroxymethyl-5-nitrophenyl)acetamide dimethyl sulfoxide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.9040(10)
_cell_angle_beta                 76.8890(10)
_cell_angle_gamma                74.0140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2124(4)
_cell_length_b                   10.1722(6)
_cell_length_c                   10.4117(6)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.2
_cell_volume                     664.62(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6112
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0528P)^2^+0.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                2078
_reflns_number_total             2506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2041.cif
_cod_data_source_block           I
_cod_database_code               2215631
_cod_database_fobs_code          2215631