Chiral α-Hydroxy Acids: Racemic 2-Hydroxy-2,3,3-trimethylbutanoic Acid and 2-Hydroxy-2-trimethylsilylpropanoic Acid
Murray, R. W.; Singh, M.; Rath, N. P.; Acta Crystallographica Section C 52 (1996) 1282–1285; doi:10.1107/S0108270195015769

data_2004856
_publ_section_title
;
 Chiral \a-Hydroxy Acids: Racemic 2-Hydroxy-2,3,3-trimethylbutanoic
 Acid and 2-Hydroxy-2-trimethylsilylpropanoic Acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1282
_journal_page_last               1285
_journal_paper_doi               10.1107/S0108270195015769
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C7 H14 O3 , 0.5 H2 O'
_chemical_formula_moiety         'C7 H4 O3,0.5(H2 O1)'
_chemical_formula_sum            'C7 H15 O3.5'
_chemical_formula_weight         155.19
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.282(5)
_cell_length_b                   9.544(2)
_cell_length_c                   7.4120(15)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      4.0
_cell_volume                     1646.1(6)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       '\w/2\q 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  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1783
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4820
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.846
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_obs          0.0726
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1879
_refine_ls_wR_factor_obs         0.1573
_reflns_number_observed          1019
_reflns_number_total             2319
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1021.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004856