Crystal structure of rac-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid, C5H7O2F3
Sephton, Bereneice; Sephton, Abigail; Hickson, Matthew; Dugmore, Travis; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1–3; doi:10.1515/ncrs-2014-8193

data_8106768
_publ_section_title
;
 Crystal structure of rac-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid,
 C5H7O2F3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               3
_journal_paper_doi               10.1515/ncrs-2014-8193
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C5 H7 F3 O3'
_chemical_formula_sum            'C5 H7 F3 O3'
_chemical_formula_weight         172.11
_chemical_name_common
;
<i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
;
_chemical_name_systematic
;
<i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.240(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9450(4)
_cell_length_b                   21.0079(10)
_cell_length_c                   8.5285(3)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.61
_cell_volume                     1396.17(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Farrugia, 2012), Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97, PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13069
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS (Bruker, 2008)                                          
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0448P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2886
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2014-8193_suppl.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     ' 	-P 2ybc'
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8106768