Four ω-Phthalimidoaliphatic Peracids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 1516–1520; doi:10.1107/S010827019501701X

data_2004995
_publ_section_title
;
 Four \w-Phthalimidoaliphatic Peracids
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1516
_journal_page_last               1520
_journal_paper_doi               10.1107/S010827019501701X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H11 N O5'
_chemical_formula_sum            'C12 H11 N O5'
_chemical_formula_weight         249.22
_chemical_name_common            '4-phthalimidoperbutanoic acid'
_chemical_name_systematic
;
1,3-dihydro-1,3-dioxo-2H-isoindole-2-butaneperoxoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                85.473(10)
_cell_angle_beta                 113.31(2)
_cell_angle_gamma                105.37(2)
_cell_formula_units_Z            2
_cell_length_a                   7.968(2)
_cell_length_b                   8.463(2)
_cell_length_c                   9.4295(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     562.8(2)
_computing_cell_refinement       'CAD-4 Software (SETANG)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3456
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        '3%, correction applied'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0642P)^2^ + 0.1133P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1378
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          1980
_reflns_number_total             3271
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1155.cif
_cod_data_source_block           II
_cod_database_code               2004995