Structure and absolute configuration of (‒)-(<i>RS</i>)-α-[(benzylamino)methyl]-6-fluoro-3,4-dihydro-2<i>H</i>-1-benzopyran-2-methanol hydrobromide
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 49 (1993) 2157–2160; doi:10.1107/S0108270193006699

data_2016911
_publ_section_title
;Structure and absolute configuration of
 (--)-(<i>RS</i>)-\a-[(benzylamino)methyl]-6-fluoro-3,4-dihydro-2<i>H</i>-1-benzopyran-2-methanol
 hydrobromide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2157
_journal_page_last               2160
_journal_paper_doi               10.1107/S0108270193006699
_journal_volume                  49
_journal_year                    1993
_chemical_absolute_configuration
;Absolute configuration: the Bijvoet coefficient was 
between 0.9665(3) and exactly 1 for 917
and 213 selected Bijvoet pairs, respectively.
;
_chemical_compound_source
;
;
_chemical_formula_moiety         'C18 H20 F1 N1 O2 +, Br -'
_chemical_formula_sum            'C18 H20 Br F N O2'
_chemical_formula_weight         382.27
_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'
_atom_type_scat_source
;  International Tables for X-ray Crystallography [1974, 
Vol. IV, Tables 2.2B, 2.3.1 (Br, N, C, O, F), 2.2B (H)]
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.54(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.672(4)
_cell_length_b                   15.37(2)
_cell_length_c                   15.053(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     1775(3)
_diffrn_measurement_device       'Stoe STADI-4 four-circle'
_diffrn_measurement_method       '\w scans (0.8 - 2.4\% min^-1^'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13012
_diffrn_reflns_theta_max         24.95
_diffrn_standards_decay_%        4.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.293
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4688
_refine_ls_R_factor_obs          0.0538
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.00020F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0424
_reflns_number_observed          4688
_reflns_number_total             5960
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            na1053.cif
_cod_data_source_block           na1053_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1774(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C18 H20 Br1 F1 N1 O2'
_cod_database_code               2016911