4-(But-3-ynyloxy)-6-(4-iodo-1<i>H</i>-pyrazol-1-yl)pyrimidine
Li, Yong-Hong; Xie, Ru-Liang; Zhang, Tao; Mei, Xiang-Dong; Ning, Jun; Acta Crystallographica Section E 65 (2009) o2937–; doi:10.1107/S1600536809044031

data_2223805
_publ_section_title
;
 4-(But-3-ynyloxy)-6-(4-iodo-1<i>H</i>-pyrazol-1-yl)pyrimidine
;
_journal_coeditor_code           HB5171
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2937
_journal_paper_doi               10.1107/S1600536809044031
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H9 I N4 O'
_chemical_formula_moiety         'C11 H9 I N4 O'
_chemical_formula_sum            'C11 H9 I N4 O'
_chemical_formula_weight         340.12
_chemical_name_systematic
;
4-(But-3-ynyloxy)-6-(4-iodo-1<i>H</i>-pyrazol-1-yl)pyrimidine
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.511(4)
_cell_length_b                   4.2670(9)
_cell_length_c                   15.129(3)
_cell_measurement_reflns_used    3485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.21
_cell_volume                     1189.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8082
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0244P)^2^+1.6155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2577
_reflns_number_total             2713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5171.cif
_cod_data_source_block           I
_cod_original_cell_volume        1189.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223805
_cod_database_fobs_code          2223805