Crystallographic and spectroscopic characterization of (<i>R</i>)-<i>O</i>-acetylmandelic acid
Cirbes, Cady; Tanski, Joseph M.; Acta Crystallographica Section E 72 (2016) 901–903; doi:10.1107/S2056989016008653

data_2241708
_publ_section_title
;
 Crystallographic and spectroscopic characterization of
 (<i>R</i>)-<i>O</i>-acetylmandelic acid
;
_journal_coeditor_code           PK2580
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              901
_journal_page_last               903
_journal_paper_doi               10.1107/S2056989016008653
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H10 O4'
_chemical_formula_moiety         'C10 H10 O4'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.18
_chemical_name_common            '(R)-(-)-O-acetylmandelic acid'
_chemical_name_systematic
;
(<i>R</i>)-(-)-2-Acetoxy-2-phenylacetic 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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1047(10)
_cell_length_b                   10.0086(11)
_cell_length_c                   10.5871(11)
_cell_measurement_reflns_used    8300
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      66.5813
_cell_measurement_theta_min      4.1758
_cell_volume                     964.75(18)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009),
Mercury (Macrae <i>et al.</i>,  2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (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_source         'Cu IuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8953
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         6.08
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 691 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013); Hooft <i>y</i> calculated with
<i>PLATON</i> (Spek, 2009)
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0336P)^2^+0.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1693
_reflns_number_total             1698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2580sup1.cif
_cod_data_source_block           I
_cod_database_code               2241708
_cod_database_fobs_code          2241708
_shelx_hkl_checksum              88566
_shelx_res_checksum              23372