6-Oxo-6-(phenylamino)hexanoic acid [two polymorphic forms, (I) and (II)] and 4-oxo-4-(<i>N</i>-methylphenylamino)butanoic acid (III)
Feeder, N.; Jones, W.; Acta Crystallographica Section C 50 (1994) 816–820; doi:10.1107/S0108270193010881

data_2009701
_publ_section_title
;
 6-Oxo-6-(phenylamino)hexanoic acid [two polymorphic forms, (I) and
 (II)] and 4-oxo-4-(<i>N</i>-methylphenylamino)butanoic acid (III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              816
_journal_page_last               820
_journal_paper_doi               10.1107/S0108270193010881
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.76(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.198(4)
_cell_length_b                   5.140(5)
_cell_length_c                   12.976(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     1139.1(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3504
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white, transparent'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   0.821
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1464
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.327
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1464
_reflns_number_total             3074
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1018.cif
_cod_data_source_block           hu1018_structure_1_of_3
_cod_original_cell_volume        1139
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H15 N1 O3'
_cod_database_code               2009701