2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl piperidin-1-yl ketone
Na-Bo Sun; De-Long Shen; Ren-Hua Zheng; Cheng-Xia Tan; Jian-Quan Weng; Acta Crystallographica Section E 62 (2006) o5679–o5680; doi:10.1107/S160053680604743X

data_2211607
_publ_section_title
;
 2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl piperidin-1-yl ketone
;
_journal_coeditor_code           SG2092
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5679
_journal_page_last               o5680
_journal_paper_doi               10.1107/S160053680604743X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H21 Cl2 N O2'
_chemical_formula_moiety         'C17 H21 Cl2 N O2'
_chemical_formula_sum            'C17 H21 Cl2 N O2'
_chemical_formula_weight         342.26
_chemical_name_systematic
;
2,2-Dichloro-1-(4-ethoxyphenyl)cyclopropanyl piperidin-1-yl ketone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.087(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.0819(19)
_cell_length_b                   15.592(6)
_cell_length_c                   18.000(7)
_cell_measurement_reflns_used    12897
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1706.6(11)
_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 (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16067
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             720.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       99(19)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3899
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2653
_reflns_number_total             3899
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sg2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        1706.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211607
_cod_database_fobs_code          2211607