Structures of Four <i>p</i>-Amidoperbenzoic Acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 919–923; doi:10.1107/S0108270195016271

data_2004749
_publ_section_title
;
 Structures of Four <i>p</i>-Amidoperbenzoic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              919
_journal_page_last               923
_journal_paper_doi               10.1107/S0108270195016271
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H13 N1 O4'
_chemical_formula_sum            'C11 H13 N O4'
_chemical_formula_weight         223.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.750(3)
_cell_length_b                   14.477(6)
_cell_length_c                   6.875(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1069.9(7)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf--Nonius, 1989)'
_computing_data_reduction        CAD4
_computing_structure_refinement  'SHELXL76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1826
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white transparent'
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       cuboid
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.88
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     105
_refine_ls_number_reflns         791
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          791
_reflns_number_total             1826
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1075.cif
_cod_data_source_block           hu1075c
_cod_original_formula_sum        'C11 H13 N1 O4'
_cod_database_code               2004749