Shengming Ma; Bin Wu; Xuefeng Jiang; Journal of Organic Chemistry 70 (2005) 2588–2593; doi:10.1021/jo0480996

data_4020099
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2588
_journal_page_last               2593
_journal_paper_doi               10.1021/jo0480996
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C16 H18 Cl N O'
_chemical_formula_weight         275.76
_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
_cell_angle_alpha                104.905(3)
_cell_angle_beta                 103.761(3)
_cell_angle_gamma                101.298(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6640(16)
_cell_length_b                   9.2920(17)
_cell_length_c                   9.9179(19)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.350
_cell_measurement_theta_min      4.461
_cell_volume                     720.8(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  '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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4229
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.365
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1615
_reflns_number_total             3029
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020099