1-Chloro-1,1-difluoro-<i>N</i>-(4-methoxyphenyl)-3-(pyrrolidin-2-ylidene)propan-2-imine
Fustero, Santos; García de la Torre, Marta; Ramírez de Arellano, M. Carmen; Acta Crystallographica Section C 56 (2000) e213–e214; doi:10.1107/S0108270100005217

data_2010970
_publ_section_title
1-Chloro-1,1-difluoro-<i>N</i>-(4-methoxyphenyl)-3-(pyrrolidin-2-ylidene)propan-2-imine
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e213
_journal_page_last               e214
_journal_paper_doi               10.1107/S0108270100005217
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C14 H15 Cl F2 N2 O'
_chemical_formula_weight         300.73
_chemical_melting_point          88.9
_chemical_name_systematic
;
 N2-(4-Methoxyphenyl)-3-(2-pyrrolidinyliden)-1-chloro-1,1-
-difluoro-2-propan imine
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6548(15)
_cell_length_b                   10.436(2)
_cell_length_c                   17.543(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      9.5
_cell_volume                     1401.0(5)
_computing_cell_refinement       'CAD-4-96 Software'
_computing_data_collection       'CAD-4-96 Software (Enraf Nonius, 1996)'
_computing_data_reduction        'MolEN (Fair, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0200
_diffrn_reflns_av_sigmaI/netI    .0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3826
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .78
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .42
_refine_diff_density_max         .591
_refine_diff_density_min         -.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .070
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.8583P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .208
_reflns_number_gt                1774
_reflns_number_total             2453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010970
_cod_database_fobs_code          2010970