Pimobendan B from powder diffraction data
Zvirgzdins, Alvis; Delina, Mara; Mishnev, Anatoly; Actins, Andris; Acta Crystallographica Section E 69 (2013) o1677–; doi:10.1107/S1600536813028353

data_2238727
_publ_section_title
;
 Pimobendan B from powder diffraction data
;
_journal_coeditor_code           HB7139
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1677
_journal_paper_doi               10.1107/S1600536813028353
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H18 N4 O2'
_chemical_formula_moiety         'C19 H18 N4 O2'
_chemical_formula_sum            'C19 H18 N4 O2'
_chemical_formula_weight         334.37
_chemical_name_common            'Pimobendan B form'
_chemical_name_systematic
(<i>RS</i>)-6-[2-(4-Methoxyphenyl)-1<i>H</i>-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2<i>H</i>)-one
_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   geom
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.799(13)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.891(5)
_cell_length_b                   9.9619(5)
_cell_length_c                   9.5029(8)
_cell_measurement_temperature    293
_cell_volume                     1788.2(5)
_computing_cell_refinement       'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_computing_data_collection
;
<i>WinPlotr</i> (Roisnel &
Rodriguez-Carvajal, 2000) and <i>Dicvol</i> (Boultif & Lou\"er,
2004)
;
_computing_data_reduction        'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
WinPlotr (Roisnel & Rodriguez-Carvajal, 2000) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
FULLPROF (Rodriguez-Carvajal, 1993), CRYSTALS (Betteridge <i>et al.</i>,
2003) and
PLATON (Spek, 2009)
;
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.676
_exptl_crystal_density_diffrn    1.24
_pd_block_diffractogram_id       PimobendanB
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70.00
_pd_meas_2theta_range_min        3.5
_pd_meas_number_of_points        6651
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'linear extrapolation'
_pd_proc_ls_profile_function     'Pseudo Voigt'
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_expected     0.020
_pd_proc_ls_prof_wR_factor       0.026
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              16
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   1.3
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     134
_refine_ls_number_restraints     56
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            hb7139.cif
_cod_data_source_block           I
_cod_database_code               2238727