A new solvate of furosemide with dimethylacetamide
Beloborodova, Alina A.; Minkov, Vasily S.; Boldyreva, Elena V.; Acta Crystallographica Section C 72 (2016) 997–1001; doi:10.1107/S2053229616018398

data_2020679
_publ_section_title
;
 A new solvate of furosemide with dimethylacetamide
;
_journal_coeditor_code           SK3641
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              997
_journal_page_last               1001
_journal_paper_doi               10.1107/S2053229616018398
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H11 Cl N2 O5 S, 2C4 H9 N O'
_chemical_formula_moiety         'C12 H11 Cl N2 O5 S, 2(C4 H9 N O)'
_chemical_formula_sum            'C20 H29 Cl N4 O7 S'
_chemical_formula_weight         504.98
_chemical_name_common
;
Furosemide <i>N</i>,<i>N</i>-dimethylacetamide disolvate
;
_chemical_name_systematic
;
4-Chloro-2-[(furan-2-yl)methylamino]-5-sulfamoylbenzoic acid
<i>N</i>,<i>N</i>-dimethylacetamide disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 126.512(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0284(10)
_cell_length_b                   7.8695(3)
_cell_length_c                   22.0555(15)
_cell_measurement_reflns_used    22285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.30
_cell_volume                     2375.5(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2007)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2007)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006), WinGX (Farrugia, 2012)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015) and X-STEP32 (Stoe & Cie, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29007
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_min         1.851
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                4489
_reflns_number_total             6403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3641sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020679.cif.'
_cod_database_code               2020679
_cod_database_fobs_code          2020679
_shelx_hkl_checksum              19357
_shelx_res_checksum              98517