2-Chloro-3-[4-(ethoxycarbonyl)-1-piperidyl]-1,4-naphthoquinone
Lynch, Daniel E.; McClenaghan, Ian; Coles, Simon J.; Acta Crystallographica Section E 57 (2001) o125–o126; doi:10.1107/S1600536801000708

data_2200201
_publ_section_title
;
 2-Chloro-3-[4-(ethoxycarbonyl)-1-piperidyl]-1,4-naphthoquinone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o125
_journal_page_last               o126
_journal_paper_doi               10.1107/S1600536801000708
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H18 Cl N O4'
_chemical_formula_sum            'C18 H18 Cl N O4'
_chemical_formula_weight         347.78
_chemical_name_systematic
;
2-Chloro-3-[4-(ethoxycarbonyl)-1-piperidyl]-1,4-naphthoquinone
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.780(3)
_cell_length_b                   16.931(3)
_cell_length_c                   7.8532(16)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1663.0(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .956
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .118
_diffrn_reflns_av_sigmaI/netI    .1517
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9954
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .252
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .01
_refine_diff_density_max         .19
_refine_diff_density_min         -.22
_refine_ls_extinction_coef       .0073(15)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      .922
_refine_ls_R_factor_all          .201
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0586P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .154
_reflns_number_gt                1040
_reflns_number_total             2802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1663.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200201
_cod_database_fobs_code          2200201