(<i>R</i>)-Baclofen [(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid]
Belov, Feodor; Villinger, Alexander; von Langermann, Jan; Acta Crystallographica Section E 78 (2022) 33–35; doi:10.1107/S2056989021012809

data_2243944
_publ_section_title
;
 (<i>R</i>)-Baclofen [(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid]
;
_journal_coeditor_code           YZ2013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              33
_journal_page_last               35
_journal_paper_doi               10.1107/S2056989021012809
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C10 H12 Cl N O2'
_chemical_formula_moiety         'C10 H12 Cl N O2'
_chemical_formula_sum            'C10 H12 Cl N O2'
_chemical_formula_weight         213.66
_chemical_name_common
;
(<i>R</i>)-Baclofen
;
_chemical_name_systematic
;
(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8913(5)
_cell_length_b                   7.6898(5)
_cell_length_c                   19.7527(14)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      2.84
_cell_volume                     1046.75(13)
_computing_cell_refinement
;
APEX2  (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.492
_diffrn_reflns_theta_min         2.062
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS2016/2</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.302
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3447
_reflns_number_total             3796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2013sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243944.cif.'
_cod_database_code               2243944
_cod_database_fobs_code          2243944
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              90077
_shelx_res_checksum              7002