Ethyl 5-[(1<i>H</i>-benzoimidazol-2-yl)aminocarbonyl]-4-hydroxy-2-methyl-6-oxo-1-propyl-1,6-dihydropyridine-3-carboxylate‒ethanol‒methanol (4/2/1)
Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Tkach, Andrei A.; Grinevich, Lina A.; Acta Crystallographica Section E 65 (2009) o1984–; doi:10.1107/S1600536809026816

data_2222553
_publ_section_title
;Ethyl
 5-[(1<i>H</i>-benzoimidazol-2-yl)aminocarbonyl]-4-hydroxy-2-methyl-6-oxo-1-propyl-1,6-dihydropyridine-3-carboxylate--ethanol--methanol
 (4/2/1)
;
_journal_coeditor_code           BG2271
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1984
_journal_paper_doi               10.1107/S1600536809026816
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '4C20 H22 N4 O5, 2C2 H6 O, C H4 O'
_chemical_formula_moiety         '4(C20 H22 N4 O5), 2(C2 H6 O), C H4 O'
_chemical_formula_sum            'C85 H104 N16 O23'
_chemical_formula_weight         1717.84
_chemical_name_systematic
;Ethyl
 5-[(1<i>H</i>-benzoimidazol-2-yl)aminocarbonyl]-4-hydroxy-2-methyl-6-oxo-\
1-propyl-1,6-dihydropyridine-3-carboxylate--ethanol--methanol
 (4/2/1)
;
_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                86.804(3)
_cell_angle_beta                 70.980(3)
_cell_angle_gamma                78.652(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5527(4)
_cell_length_b                   13.9720(4)
_cell_length_c                   16.0242(5)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.7
_cell_volume                     2189.90(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_interval_count 50
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                3785
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bg2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        2189.90(12)
_cod_database_code               2222553
_cod_database_fobs_code          2222553