Two nitrogen-containing analogues of chorismic acid
Mackay, M.F.; McLeish, M.J.; Campbell, M.; Acta Crystallographica Section C 50 (1994) 1734–1738; doi:10.1107/S010827019400212X

data_2010185
_publ_section_title
;
 Two nitrogen-containing analogues of chorismic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1734
_journal_page_last               1738
_journal_paper_doi               10.1107/S010827019400212X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H23 N1 O5'
_chemical_formula_sum            'C13 H23 N O5'
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_chemical_name_systematic
;
Methyl 3-[(tert-butyloxycarbonyl)amino]-4-hydroxy-cyclohexane-1-carboxylate
;
_space_group_IT_number           14
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_cell_angle_gamma                90.0
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_cell_length_c                   16.5430(10)
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_cell_measurement_temperature    291.0(10)
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_computing_cell_refinement       'Rigaku-AFC software'
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_diffrn_measurement_device       'Rigaku-AFC diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
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_diffrn_reflns_av_sigmaI/netI    0
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_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 50
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000045F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          1728
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_cod_data_source_file            hr1005.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.000045F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.000045F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1529.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H23 N1 O5'
_cod_database_code               2010185