A simple and highly diasteroselective approach for the vicinal dichlorination of functional olefins
Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli; RSC Adv. 6 (2016) 85182–; doi:10.1039/C6RA20101F

data_7226498
_publ_section_title
;
 A simple and highly diasteroselective approach for the vicinal
 dichlorination of functional olefins
;
_journal_issue                   88
_journal_name_full               'RSC Adv.'
_journal_page_first              85182
_journal_paper_doi               10.1039/C6RA20101F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C29 H48 Cl2 O2'
_chemical_formula_weight         499.57
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   19.7126(11)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5564
_diffrn_reflns_point_group_measured_fraction_full 0.594
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_diffrn_reflns_theta_max         72.305
_diffrn_reflns_theta_min         6.176
_exptl_absorpt_coefficient_mu    2.033
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             544
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3527
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0587
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3061
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_cod_original_cell_volume        1547.35(15)
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