Crystallographic and spectroscopic characterization of racemic Mosher's Acid
Savich, Carolyn Z.; Tanski, Joseph M.; Acta Crystallographica Section E 76 (2020) 1143–1145; doi:10.1107/S2056989020008403

data_2243453
_publ_section_title
;
 Crystallographic and spectroscopic characterization of racemic Mosher's
 Acid
;
_journal_coeditor_code           PK2638
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1143
_journal_page_last               1145
_journal_paper_doi               10.1107/S2056989020008403
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C10 H9 F3 O3'
_chemical_formula_moiety         'C10 H9 F3 O3'
_chemical_formula_sum            'C10 H9 F3 O3'
_chemical_formula_weight         234.17
_chemical_name_common
;
\a-ethoxy-\a-trifluoromethylphenylacetic acid'
;
_chemical_name_systematic
;
3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5916(6)
_cell_length_b                   9.2081(5)
_cell_length_c                   20.9930(12)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.4891
_cell_measurement_theta_min      2.4093
_cell_volume                     1992.47(19)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009), and
Mercury
(Macrae et al., 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48631
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0566P)^2^+0.9577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4730
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2638sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243453
_cod_database_fobs_code          2243453
_shelx_hkl_checksum              27296
_shelx_res_checksum              18576