({-})-Formoterol, a Selective β~2~-Adrenoreceptor Agonist
Kurihara, Hiroyuki; Fujita, Shigeo; Mase, Toshiyasu; Acta Crystallographica Section C 53 (1997) 1887–1889; doi:10.1107/S0108270197009918

data_2006886
_publ_contact_author
;
 Dr. Hiroyuki Kurihara
 Chemistry Lab.
 Yamanouchi Pharmaceutical Co., Ltd.
 21 Miyukigaoka
 Tsukuba
 Ibaraki 305
 Japan
;
_publ_section_title
;
 ({-})-Formoterol, a Selective \b~2~-Adrenoreceptor Agonist
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1887
_journal_page_last               1889
_journal_paper_doi               10.1107/S0108270197009918
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C19 H25 N2 O4 1+, C4 H5 O6 1-'
_chemical_formula_sum            'C23 H30 N2 O10'
_chemical_formula_weight         494.50
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.965(2)
_cell_length_b                   7.522(2)
_cell_length_c                   8.7940(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.4
_cell_measurement_theta_min      35.6
_cell_volume                     1230.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2942
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.74
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        -0.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
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_refine_ls_R_factor_obs          .0662
_refine_ls_shift/esd_max         0.0090
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0886
_refine_ls_wR_factor_obs         .0811
_reflns_number_observed          2531
_reflns_number_total             2772
_reflns_observed_criterion       >0.1sigma(I)
_cod_data_source_file            ta1149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00168|Fo|^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^(Fo) + 0.00168|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1231.0(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006886