<i>N</i>,<i>N</i>-Dimethyl-2-[7-(methylaminosulfonylmethyl)-1-naphthyl]ethylamine, the Naphthalenic Bioisostere of Sumatriptan
Tinant, B.; Declercq, J.-P.; Abdellaoui, H.; Depreux, P.; Lesieur, D.; Acta Crystallographica Section C 51 (1995) 916–918; doi:10.1107/S0108270194011601

data_2003501
_publ_section_title
;<i>N</i>,<i>N</i>-Dimethyl-2-[7-(methylaminosulfonylmethyl)-1-naphthyl]ethylamine,
 the Naphthalenic Bioisostere of Sumatriptan
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              916
_journal_page_last               918
_journal_paper_doi               10.1107/S0108270194011601
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H22 N2 O2 S'
_chemical_formula_weight         306.43
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 111.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.154(2)
_cell_length_b                   5.748(1)
_cell_length_c                   17.657(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    291
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     1614.7(4)
_diffrn_measurement_device       'Huber four-circle (Rigaku RU200 generator)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2912
_diffrn_reflns_theta_max         67.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2096
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00406F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2096
_reflns_number_total             2912
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            pa1134.cif
_cod_data_source_block           pa1134a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00406F^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) +
0.00406F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1614.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H22 N2 O2 S1'
_cod_database_code               2003501