2-<i>tert</i>-Butyl-4-chloro-5-[4-(2-fluoroethoxy)benzyloxy]pyridazin-3(2<i>H</i>)-one
Jing, Huihui; Mou, Tiantian; Zhang, Xianzhong; Acta Crystallographica Section E 68 (2012) o1707–; doi:10.1107/S1600536812020491

data_2234892
_publ_section_title
;
 2-<i>tert</i>-Butyl-4-chloro-5-[4-(2-fluoroethoxy)benzyloxy]pyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           AA2046
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1707
_journal_paper_doi               10.1107/S1600536812020491
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 Cl F N2 O3'
_chemical_formula_moiety         'C17 H20 Cl F N2 O3'
_chemical_formula_sum            'C17 H20 Cl F N2 O3'
_chemical_formula_weight         354.80
_chemical_melting_point          396
_chemical_name_systematic
;
2-<i>tert</i>-Butyl-4-chloro-5-[4-(2-fluoroethoxy)benzyloxy]pyridazin-
3(2<i>H</i>)-one
;
_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                110.475(2)
_cell_angle_beta                 107.185(2)
_cell_angle_gamma                96.424(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7170(14)
_cell_length_b                   9.5850(16)
_cell_length_c                   11.8524(19)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     860.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4337
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'column, colourless'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0431P)^2^+0.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2788
_reflns_number_total             3090
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2046.cif
_cod_data_source_block           I
_cod_database_code               2234892
_cod_database_fobs_code          2234892