Crystal structure of nafamostat dimesylate
Fujii, Isao; Acta Crystallographica Section E 77 (2021) 999–1002; doi:10.1107/S2056989021009245

data_2243912
_publ_section_title
;
 Crystal structure of nafamostat dimesylate
;
_journal_coeditor_code           TX2042
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              999
_journal_page_last               1002
_journal_paper_doi               10.1107/S2056989021009245
_journal_volume                  77
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_iupac          'C19 H19 N5 O2 2+, 2C H3 O3 S -'
_chemical_formula_moiety         'C19 H19 N5 O2, 2(C H3 O3 S)'
_chemical_formula_sum            'C21 H25 N5 O8 S2'
_chemical_formula_weight         539.58
_chemical_name_systematic
'[Amino({6-[(4-{[amino(iminiumyl)methyl]amino}phenyl)carbonyloxy]naphthalen-2-yl})methylidene]azanium bis(methanesulfonate)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.7460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.06310(10)
_cell_length_b                   9.72150(10)
_cell_length_c                   21.9271(3)
_cell_measurement_reflns_used    17552
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      73.45
_cell_measurement_theta_min      4.96
_cell_volume                     2341.93(5)
_computing_cell_refinement
;
Crysalis PRO (Rigaku, 2015)
;
_computing_data_collection
;
Crysalis PRO (Rigaku, 2015)
;
_computing_data_reduction
;
<i>SORTAV</i> (Blessing, 1995)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012), Mercury
(Macrae et al., 2020)
;
_computing_publication_material
;
Platon (Spek, 2020), WinGX (Farrugia, 2012) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      95(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'a Rigaku XtaLAB P200 diffractometer'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4675
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.836
_diffrn_reflns_theta_min         4.024
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+4.9921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                4457
_reflns_number_total             4675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243912.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243912
_cod_database_fobs_code          2243912
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.782