Crystal structures of 2-methoxyisoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anticonvulsant compounds
Ezemobi, Fortune; North, Henry; Scott, Kenneth R.; Wutoh, Anthohy K.; Butcher, Ray J.; Acta Crystallographica Section E Structure Reports Online 70 (2014) 456–; doi:10.1107/S1600536814023769

data_2240173
_publ_section_title
;
 Crystal structures of 2-methoxyisoindoline-1,3-dione,
 1,3-dioxoisoindolin-2-yl methyl carbonate and
 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate:
 three anticonvulsant compounds
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              456
_journal_paper_doi               10.1107/S1600536814023769
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H7 N O5'
_chemical_formula_moiety         'C10 H7 N O5'
_chemical_formula_sum            'C10 H7 N O5'
_chemical_formula_weight         221.17
_chemical_name_systematic
;
1,3-Dioxoisoindolin-2-yl methyl carbonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.884(4)
_cell_angle_beta                 96.159(4)
_cell_angle_gamma                93.009(4)
_cell_formula_units_Z            4
_cell_length_a                   7.0363(4)
_cell_length_b                   11.0082(5)
_cell_length_c                   12.4239(6)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.2090
_cell_measurement_theta_min      3.6380
_cell_volume                     942.95(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6437
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.670
_diffrn_reflns_theta_min         3.626
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour
;
colorless
;
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3516
_reflns_number_total             3803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2795sup1.cif
_cod_data_source_block           2
_cod_database_code               2240173
_cod_database_fobs_code          2240173
_shelx_hkl_checksum              88528
_shelx_res_checksum              46562
_shelxl_version_number           .2013