Absolute Configuration of N,N-{(1S)-1-[(1-Methoxy-1-methyl)ethyl]tetramethylene}(1R,6R,7R)-9,9-diethoxy-1-methyl-2-oxo-bicyclo[4.3.0]nonane-7-sulfonamide
Tinant, B.; Declercq, J. P.; Huart, C.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 678–; doi:10.1107/S0108270194001678

data_2019346
_publ_section_title
;
 Absolute Configuration of
 N,N-{(1S)-1-[(1-Methoxy-1-methyl)ethyl]tetramethylene}(1R,6R,7R)-9,9-diethoxy-1-methyl-2-oxo-bicyclo[4.3.0]nonane-7-sulfonamide
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_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              678
_journal_paper_doi               10.1107/S0108270194001678
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C22 H39 N1 O6 S1'
_chemical_formula_sum            'C22 H39 N O6 S'
_chemical_formula_weight         445.62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.6360(10)
_cell_length_b                   8.9110(10)
_cell_length_c                   34.895(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    291
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2374.4(5)
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4899
_diffrn_reflns_theta_max         67.5
_diffrn_standards_decay_%        11
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.71
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_refine_ls_goodness_of_fit_obs   0.59
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4059
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^ + 0.02456F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          4059
_reflns_number_total             4269
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            pa1085sup1.cif
_cod_data_source_block           pa1085a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^ + 0.02456F^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^ +
0.02456F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2374.5(4)
_cod_original_formula_sum        'C22 H39 N1 O6 S1'
_cod_database_code               2019346