An intermediate in the synthesis of formoterol
Chandra Mohan, K.; Ravikumar, K.; Vittal, T. V. S. K.; Gido, C. K.; Acta Crystallographica Section C 50 (1994) 627–629; doi:10.1107/S0108270193009473

data_2009630
_publ_section_title
;
 An intermediate in the synthesis of formoterol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              627
_journal_page_last               629
_journal_paper_doi               10.1107/S0108270193009473
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H12 Br N O4'
_chemical_formula_weight         350.17
_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           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.680(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.8770(10)
_cell_length_b                   12.600(2)
_cell_length_c                   14.326(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     1412.2(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2112
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.89
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.638(3)
_exptl_crystal_description       cubes
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1219
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0030|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1219
_reflns_number_total             1840
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            li1062.cif
_cod_data_source_block           li1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0030|F|^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) +
0.0030|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1412.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H12 Br1 N1 O4'
_cod_database_code               2009630