Tropinyl 2-Isopropylbenzo[<i>b</i>]thiophene-3-carboxylate, C~20~H~25~NO~2~S
Das, B. C.; Pain (Biswas), S.; Biswas, G.; Ganguly, S. N.; Banerjee, A.; Duax, W. L.; Maji, B. B.; Ghatak, K. L.; Acta Crystallographica Section C 51 (1995) 2386–2388; doi:10.1107/S0108270195004872

data_2004189
_publ_section_title
;
 Tropinyl 2-Isopropylbenzo[<i>b</i>]thiophene-3-carboxylate,
 C~20~H~25~NO~2~S
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2386
_journal_page_last               2388
_journal_paper_doi               10.1107/S0108270195004872
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H25 N1 O2 S1'
_chemical_formula_sum            'C20 H25 N O2 S'
_chemical_formula_weight         343.5
_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'
_atom_type_scat_source           'SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90.
_cell_angle_beta                 98.15(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.887(2)
_cell_length_b                   8.121(1)
_cell_length_c                   16.201(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    300
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1808.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3213
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      1.265
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2401
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.38
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2401
_reflns_number_total             3213
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1009.cif
_cod_data_source_block           vj1009a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1808.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H25 N1 O2 S1'
_cod_database_code               2004189