Synthesis and Characterization of All Four Diastereomers of 3,4-Dichloro-2-pentanol, Motifs Relevant to the Chlorosulfolipids
Jacob S. Kanady; John D. Nguyen; Joseph W. Ziller; Christopher D. Vanderwal; Journal of Organic Chemistry 74 (2009) 2175–2178; doi:10.1021/jo802390e

data_4024358
_publ_section_title
;
Synthesis and Characterization of All Four Diastereomers of
3,4-Dichloro-2-pentanol, Motifs Relevant to the Chlorosulfolipids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2175
_journal_page_last               2178
_journal_paper_doi               10.1021/jo802390e
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C12 H16 Cl2 O3 S'
_chemical_formula_weight         311.21
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.5800(10)
_cell_angle_beta                 100.5940(10)
_cell_angle_gamma                104.7760(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5215(4)
_cell_length_b                   10.2918(5)
_cell_length_c                   10.5956(9)
_cell_measurement_temperature    103(2)
_cell_volume                     701.45(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8373
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.8386
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.2526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3213
_reflns_number_total             3348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802390e_si_003.cif
_cod_data_source_block           cdv6
_cod_database_code               4024358