(±)-(4aα,4bβ,10bβ,12aβ)-9-Bromo-2-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-<i>f</i>]isoquinoline Formed from the Acid-Catalyzed Cyclization of 5-[2-(4-Bromophenyl)ethyl]-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline
Patrick, G. L.; Willis, A. C.; Acta Crystallographica Section C 51 (1995) 1937–1940; doi:10.1107/S0108270195004975

data_2003868
_publ_section_title
;(+-)-(4a\a,4b\b,10b\b,12a\b)-9-Bromo-2-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-<i>f</i>]isoquinoline
 Formed from the Acid-Catalyzed Cyclization of
 5-[2-(4-Bromophenyl)ethyl]-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1937
_journal_page_last               1940
_journal_paper_doi               10.1107/S0108270195004975
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H24 Br1 N1'
_chemical_formula_sum            'C18 H24 Br N'
_chemical_formula_weight         334.30
_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_type_scat_source           IntTabIV
_cell_angle_alpha                100.93(1)
_cell_angle_beta                 104.05(1)
_cell_angle_gamma                90.05(1)
_cell_formula_units_Z            4
_cell_length_a                   10.848(1)
_cell_length_b                   10.974(1)
_cell_length_c                   14.109(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16.5
_cell_volume                     1597.9(3)
_diffrn_measurement_device       'Picker FACS-I'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4167
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.54
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    'H atom parameters not refined'
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2732
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2732
_reflns_number_total             4167
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1104.cif
_cod_data_source_block           bk1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C18 H24 Br1 N1'
_cod_database_code               2003868