<i>tert</i>-Butylglycolic acid
Betz, Richard; Klüfers, Peter; Mangstl, Martin M.; Acta Crystallographica Section E 63 (2007) o4144–o4144; doi:10.1107/S1600536807046156

data_2215620
_publ_section_title
;
 <i>tert</i>-Butylglycolic acid
;
_journal_coeditor_code           NG2330
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4144
_journal_page_last               o4144
_journal_paper_doi               10.1107/S1600536807046156
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H12 O3'
_chemical_formula_moiety         'C6 H12 O3'
_chemical_formula_sum            'C6 H12 O3'
_chemical_formula_weight         132.16
_chemical_name_common            'tert-butylglycolic acid'
_chemical_name_systematic
;
<i>tert</i>-Butylglycolic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.537(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.236(2)
_cell_length_b                   13.4486(13)
_cell_length_c                   11.4351(13)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9999
_cell_measurement_theta_min      3.9121
_cell_volume                     3037.8(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur'
_diffrn_measurement_method       \w
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7814
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0759P)^2^+0.3594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2266
_reflns_number_total             3003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215620
_cod_database_fobs_code          2215620