Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>'
Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E.; Acta Crystallographica Section C 78 (2022) 257–264; doi:10.1107/S2053229622002856

data_2022601
_publ_section_title
;
 Crystal structures of three \b-halolactic acids: hydrogen bonding
 resulting in differing <i>Z</i>'
;
_journal_coeditor_code           VP3024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               264
_journal_paper_doi               10.1107/S2053229622002856
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C3 H5 Br O3'
_chemical_formula_sum            'C3 H5 Br O3'
_chemical_formula_weight         168.98
_chemical_name_common            '3-Bromolactic acid'
_chemical_name_systematic
;
3-Bromo-2-hydroxypropanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3076(4)
_cell_length_b                   10.8912(3)
_cell_length_c                   9.0769(3)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      27.324
_cell_measurement_theta_min      2.652
_cell_volume                     1070.85(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009),
Mercury (Macrae <i>et al.</i>, 2020) and
CrystalExplorer (Spackman <i>et al.</i>, 2021)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25050
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.880
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0662P)^2^+1.5353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2079
_reflns_number_total             2469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3024sup1.cif
_cod_data_source_block           mo_21189_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022601
_shelx_estimated_absorpt_t_min   0.152
_shelx_estimated_absorpt_t_max   0.659
_shelx_hkl_checksum              70159
_shelx_res_checksum              42347
_cod_database_fobs_code 2022601