2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl 2,3-dimethylpiperidin-1-yl ketone
Na-Bo Sun; Cheng-Xia Tan; Jian-Quan Weng; De-Long Shen; Acta Crystallographica Section E 62 (2006) o3486–o3487; doi:10.1107/S160053680602811X

data_2210034
_publ_section_title
;
 2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl
 2,3-dimethylpiperidin-1-yl ketone
;
_journal_coeditor_code           XU2084
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3486
_journal_page_last               o3487
_journal_paper_doi               10.1107/S160053680602811X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H25 Cl2 N O2'
_chemical_formula_moiety         'C19 H25 Cl2 N O2'
_chemical_formula_sum            'C19 H25 Cl2 N O2'
_chemical_formula_weight         370.32
_chemical_melting_point          433.0(10)
_chemical_name_systematic
;
2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl 2,3-dimethylpiperidin-1-yl
ketone
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.078(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.662(5)
_cell_length_b                   16.242(8)
_cell_length_c                   11.398(5)
_cell_measurement_reflns_used    8522
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1955.4(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9469
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             784.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983), 1889 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_coef       145(16)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4133
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0004Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                3347
_reflns_number_total             4133
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            xu2084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '432-434 K' was changed to
'433.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '432-434 K' was changed to
'433.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1955.3(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2210034
_cod_database_fobs_code          2210034