1-[(2-Chloro-3,4-dimethoxybenzylidene)amino]adamantane
Şamil Işık; Yavuz Köysal; Ebubekir Septiog̃lu; Ünsal Çalış; Acta Crystallographica Section E 61 (2005) o1851–o1852; doi:10.1107/S1600536805015680

data_2205932
_publ_section_title
;
 1-[(2-Chloro-3,4-dimethoxybenzylidene)amino]adamantane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1851
_journal_page_last               o1852
_journal_paper_doi               10.1107/S1600536805015680
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H24 Cl N O2'
_chemical_formula_moiety         'C19 H24 Cl N O2'
_chemical_formula_sum            'C19 H24 Cl N O2'
_chemical_formula_weight         333.84
_chemical_name_systematic
;
1-[(2-chloro-3,4-dimethoxybenzylidene)amino]adamantane
;
_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
_cell_angle_alpha                90.000
_cell_angle_beta                 114.279(17)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.939(5)
_cell_length_b                   6.878(5)
_cell_length_c                   19.533(4)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.60
_cell_volume                     1707.0(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13143
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.3578P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2738
_reflns_number_total             3730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6162.cif
_cod_data_source_block           I
_cod_original_cell_volume        1707.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205932