Nitrofurantoin methanol monosolvate
Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.; Acta Crystallographica Section E 67 (2011) o550–o551; doi:10.1107/S1600536811003679

data_2229464
_publ_section_title
;
 Nitrofurantoin methanol monosolvate
;
_journal_coeditor_code           NG5112
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o550
_journal_page_last               o551
_journal_paper_doi               10.1107/S1600536811003679
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H6 N4 O5, C H4 O'
_chemical_formula_moiety         'C8 H6 N4 O5, C H4 O'
_chemical_formula_sum            'C9 H10 N4 O6'
_chemical_formula_weight         270.21
_chemical_melting_point          547
_chemical_name_common            'Nitrofurantoin methanol monosolvate'
_chemical_name_systematic
;
(<i>E</i>)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione
methanol monosolvate
;
_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                 91.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4084(13)
_cell_length_b                   6.5941(13)
_cell_length_c                   26.705(5)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.1700
_cell_measurement_theta_min      1.5257
_cell_volume                     1128.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigak, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area-deterctor'
_diffrn_measurement_method       \w
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0330P)^2^+0.7077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2849
_reflns_number_total             3299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229464
_cod_database_fobs_code          2229464