<i>rac</i>-3,3,3-Trifluorolactic acid
Gerber, Thomas; Betz, Richard; Acta Crystallographica Section E 69 (2013) o336–; doi:10.1107/S1600536813003097

data_2237586
_publ_section_title
;
 <i>rac</i>-3,3,3-Trifluorolactic acid
;
_journal_coeditor_code           ZL2532
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o336
_journal_paper_doi               10.1107/S1600536813003097
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C3 H3 F3 O3'
_chemical_formula_moiety         'C3 H3 F3 O3'
_chemical_formula_sum            'C3 H3 F3 O3'
_chemical_formula_weight         144.05
_chemical_name_common
;
<i>rac</i>-3,3,3-Trifluorolactic acid
;
_chemical_name_systematic
;
<i>rac</i>-3,3,3-Trifluoro-2-hydroxypropanoic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.586(3)
_cell_length_b                   9.248(3)
_cell_length_c                   10.826(3)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.47
_cell_volume                     1059.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9450
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1133
_reflns_number_total             1309
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2532.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ac 2ab'
_cod_database_code               2237586
_cod_database_fobs_code          2237586