An efficient synthesis of chloro-aminocyclooctanediol and aminocyclooctanetriol: an unexpected acetolysis product
Karavaizoglu, Ufuk Nusret; Salamci, Emine; New Journal of Chemistry 44 (2020) 17976–17983; doi:10.1039/D0NJ02697B

data_7059986
_publ_section_title
;
 An efficient synthesis of chloro-aminocyclooctanediol and
 aminocyclooctanetriol: an unexpected acetolysis product
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17976
_journal_page_last               17983
_journal_paper_doi               10.1039/D0NJ02697B
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H21 N3 O6'
_chemical_formula_sum            'C14 H21 N3 O6'
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_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_device_type  'Rigaku R-axis'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_theta_min         1.873
_diffrn_standards_decay_%        89
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_refine_ls_abs_structure_details
;
 Flack x determined using 980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0442
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_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.5154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2870
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02697b2.cif
_cod_data_source_block           azid30_tetra_0m_a
_cod_depositor_comments
'Adding full bibliography for 7059985--7059986.cif.'
_cod_original_cell_volume        3381.8(3)
_cod_database_code               7059986
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.979