A Nonempirical Approach for Direct Determination of the Absolute Configuration of 1,2-Diols and Amino Alcohols Using Mg(II)bisporphyrin.
Ikbal, Sk Asif; Dhamija, Avinash; Brahma, Sanfaori; Rath, Sankar Prasad; The Journal of organic chemistry 81 (2016) 5440–5449; doi:10.1021/acs.joc.6b00724

data_4032009
_publ_section_title
;
 A Nonempirical Approach for Direct Determination of the Absolute
 Configuration of 1,2-Diols and Amino Alcohols Using Mg(II)bisporphyrin.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5440
_journal_page_last               5449
_journal_paper_doi               10.1021/acs.joc.6b00724
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C88.5 H104.5 Cl1.5 Mg2 N10 O2 S'
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_chemical_name_systematic
;
 ?
;
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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'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_angle_beta                 90.141(3)
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_cell_length_b                   24.659(4)
_cell_length_c                   24.538(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.5
_cell_volume                     8094(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
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_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1595
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_refine_diff_density_min         -0.417
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;
 Flack x determined using 4058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1550
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0.941
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_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                16149
_reflns_number_total             28131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b00724_si_003.cif
_cod_data_source_block           28sepbm
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C177 H209 Cl3 Mg4 N20 O4 S2'
_cod_original_formula_weight         2948.34
_cod_original_formula_units_Z            2
_cod_database_code               4032009
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014-3
_shelx_res_checksum              47913
_shelx_hkl_checksum              48276