Structures of 4-hydroxyimino-4-phenylbutanoic acid, C~10~H~11~NO~3~ (I), and 5-hydroxyimino-5-phenylpentanoic acid, C~11~H~13~NO~3~ (II), at 223 K
Maurin, J.K.; Paul, I.C.; Curtin, D.Y.; Acta Crystallographica Section C 50 (1994) 78–81; doi:10.1107/S0108270193005967

data_2009361
_publ_section_title
;
 Structures of 4-hydroxyimino-4-phenylbutanoic acid, C~10~H~11~NO~3~
 (I), and 5-hydroxyimino-5-phenylpentanoic acid, C~11~H~13~NO~3~ (II),
 at 223 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              78
_journal_page_last               81
_journal_paper_doi               10.1107/S0108270193005967
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H13 N O3'
_chemical_formula_weight         207.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.95
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.700(6)
_cell_length_b                   9.1110(10)
_cell_length_c                   16.779(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223.0(10)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10
_cell_volume                     2091.6(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2811
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       Columnar
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.225
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1613
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1.155/[\s^2^F+0.0006F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1613
_reflns_number_total             2512
_reflns_observed_criterion       F>3.92\s(F)
_cod_data_source_file            ab1067.cif
_cod_data_source_block           ab1067_structure_2_of_2
_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 'w=1.155/[\s^2^F+0.0006F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1.155/[\s^2^F+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2091.59
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009361