A triclinic polymorph of ({-})-(<i>S</i>)-<i>N</i>-benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide
Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre; Acta Crystallographica Section E 69 (2013) o1794–o1795; doi:10.1107/S1600536813030377

data_2238861
_publ_section_title
;
 A triclinic polymorph of
 ({-})-(<i>S</i>)-<i>N</i>-benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium
 bromide
;
_journal_coeditor_code           GW2140
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1794
_journal_page_last               o1795
_journal_paper_doi               10.1107/S1600536813030377
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H21 F N O2 +, Br -'
_chemical_formula_moiety         'C18 H21 F N O2 +, Br -'
_chemical_formula_sum            'C18 H21 Br F N O2'
_chemical_formula_weight         382.27
_chemical_name_systematic
'(-)-(<i>S</i>)-<i>N</i>-Benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
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;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                83.721(2)
_cell_angle_beta                 89.038(2)
_cell_angle_gamma                86.765(2)
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_cell_length_a                   4.9248(2)
_cell_length_b                   5.5117(2)
_cell_length_c                   16.3894(7)
_cell_measurement_temperature    115
_cell_volume                     441.48(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115.0
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with APEXII detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         3.725
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details
;
Flack (1983); refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0488P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                3886
_reflns_number_total             3903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2140.cif
_cod_data_source_block           I
_cod_database_code               2238861
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.651
_shelx_hkl_checksum              43226
_shelx_res_checksum              89513
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