<i>N</i>-Cyclopropyl-<i>N</i>-[2-(2,4-difluorophenyl)-2-hydroxy-1-(1<i>H</i>-1,2,4-triazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide dichloromethane 0.62-solvate
Wang, Nan; Guo, Huan-Mei; Hou, Gui-Ge; Hu, Xin-Yue; Meng, Qing-Guo; Acta Crystallographica Section E 67 (2011) o2464–; doi:10.1107/S1600536811034295

data_2231600
_publ_section_title
;
 <i>N</i>-Cyclopropyl-<i>N</i>-[2-(2,4-difluorophenyl)-2-hydroxy-1-(1<i>H</i>-1,2,4-triazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
 dichloromethane 0.62-solvate
;
_journal_coeditor_code           LH5302
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2464
_journal_paper_doi               10.1107/S1600536811034295
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H22 F2 N6 O4 , 0.62C H2 Cl2'
_chemical_formula_moiety         'C21 H22 F2 N6 O4, 0.62(C H2 Cl2)'
_chemical_formula_sum            'C21.62 H23.24 Cl1.24 F2 N6 O4'
_chemical_formula_weight         512.93
_chemical_name_systematic
;
<i>N</i>-Cyclopropyl-<i>N</i>-[2-(2,4-difluorophenyl)-2-hydroxy-
3-(1<i>H</i>-1,2,4-triazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-
1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
dichloromethane 0.62-solvate
;
_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           SHELXL97
_cell_angle_alpha                62.942(4)
_cell_angle_beta                 73.187(4)
_cell_angle_gamma                83.746(4)
_cell_formula_units_Z            2
_cell_length_a                   8.474(2)
_cell_length_b                   12.464(3)
_cell_length_c                   13.410(4)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.550
_cell_measurement_theta_min      2.512
_cell_volume                     1207.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532.2
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0920
_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^)+(0.0687P)^2^+1.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                3053
_reflns_number_total             4162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5302.cif
_cod_data_source_block           I
_cod_original_cell_volume        1207.1(6)
_cod_database_code               2231600
_cod_database_fobs_code          2231600