rac-Hydroxyisovaleric acid
Dasi, Lukhanyo; Hosten, Eric Cyriel; Betz, Richard; IUCrData 9 (2024) x231093–; doi:10.1107/S2414314623010933

data_1570705
_publ_section_title
;
 rac-Hydroxyisovaleric acid
;
_journal_coeditor_code           BT4145
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x231093
_journal_paper_doi               10.1107/S2414314623010933
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C5 H10 O3'
_chemical_formula_moiety         'C5 H10 O3'
_chemical_formula_sum            'C5 H10 O3'
_chemical_formula_weight         118.13
_chemical_name_common
;
<i>rac</i>-Hydroxyisovaleric acid
;
_chemical_name_systematic
;
<i>rac</i>-2-Hydroxy-3-methylbutanoic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9589(4)
_cell_length_b                   9.3280(4)
_cell_length_c                   12.7255(6)
_cell_measurement_reflns_used    4732
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      3.20
_cell_volume                     1300.86(10)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker (2010) APEXII CCD
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10603
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         3.202
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9284
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS, Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       blocks
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0586P)^2^+0.2192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1366
_reflns_number_total             1620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4145.cif
_cod_data_source_block           I
_cod_database_code               1570705
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              29292