6-Chloro-1-(α-chloroacetyl)-1,2,3,4-tetrahydro-4-methylquinoline-2-spirocyclohexane
Henao-Martínez, José Antonio; Palma, Alirio R.; Kouznetsov, Vladimir V.; Aguirre-Hernández, Gerardo; Fernando-Ortega, Chicote; Soriano-García, Manuel; Acta Crystallographica Section C 55 (1999) 1181–1183; doi:10.1107/S0108270199003376

data_2008691
_publ_section_title
6-Chloro-1-(\a-chloroacetyl)-1,2,3,4-tetrahydro-4-methylquinoline-2-spirocyclohexane
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1181
_journal_page_last               1183
_journal_paper_doi               10.1107/S0108270199003376
_journal_volume                  55
_journal_year                    1999
_chemical_formula_structural     'C17 H21 Cl2 N O '
_chemical_formula_sum            'C17 H21 Cl2 N O'
_chemical_formula_weight         326.25
_chemical_melting_point          362
_chemical_name_systematic
;
6-Chloro-1-(\a-chloroacetyl)-1,2,3,4-tetrahydro-4-methylquinoline-2-
spirocyclohexane
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3560(10)
_cell_length_b                   9.8430(10)
_cell_length_c                   14.452(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15.0
_cell_volume                     1614.8(3)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5902
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'flotation in KI solution and water'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.309
_refine_ls_extinction_coef       0.0064(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.157
_refine_ls_goodness_of_fit_obs   1.257
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_restrained_S_obs      1.257
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.177
_refine_ls_wR_factor_obs         0.133
_reflns_number_observed          2845
_reflns_number_total             4697
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1310.cif
_cod_data_source_block           jose
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H21 Cl2 N O '
_cod_database_code               2008691
_cod_database_fobs_code          2008691