<i>O</i>-Acetyl-<i>N</i>-(<i>o</i>-hydroxybenzyl)-<i>N</i>-isopropylhydroxylamine
Hussain, M. S.; Ul-Haque, M.; Acta Crystallographica Section C 52 (1996) 2343–2345; doi:10.1107/S0108270196003332

data_2005328
_publ_section_title
<i>O</i>-Acetyl-<i>N</i>-(<i>o</i>-hydroxybenzyl)-<i>N</i>-isopropylhydroxylamine
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2343
_journal_page_last               2345
_journal_paper_doi               10.1107/S0108270196003332
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H17 N O3'
_chemical_formula_weight         223.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'IntTabC and Cromer & Waber (1974)'
_cell_angle_alpha                80.10(3)
_cell_angle_beta                 89.94(6)
_cell_angle_gamma                73.22(2)
_cell_formula_units_Z            2
_cell_length_a                   6.930(4)
_cell_length_b                   9.597(6)
_cell_length_c                   10.169(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.37
_cell_volume                     637.0(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1984)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SDP (Frenz, 1988, 1991)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1350
_diffrn_reflns_theta_max         31.65
_diffrn_standards_decay_%        none
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.64
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         854
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          854
_reflns_number_total             1145
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            bm1059.cif
_cod_data_source_block           bm1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/\s^2^(F~o~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        637.0
_cod_database_code               2005328