4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)methyl]phthalonitrile
Xiu-Zhi Xu; Mei-Jin Lin; Jun-Dong Wang; Nai-Sheng Chen; Jin-Ling Huang; Acta Crystallographica Section E 61 (2005) o3145–o3146; doi:10.1107/S1600536805027443

data_2206890
_publ_section_title
;
 4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)methyl]phthalonitrile
;
_journal_coeditor_code           BV6027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3145
_journal_page_last               o3146
_journal_paper_doi               10.1107/S1600536805027443
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H9 N3 O2'
_chemical_formula_moiety         'C17 H9 N3 O2'
_chemical_formula_sum            'C17 H9 N3 O2'
_chemical_formula_weight         287.27
_chemical_melting_point          550
_chemical_name_common            '4-Phthalimidomethyl Phthalonitrile'
_chemical_name_systematic
;
4-[4-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]phthalonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0930(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9331(3)
_cell_length_b                   26.2490(13)
_cell_length_c                   10.4901(6)
_cell_measurement_reflns_used    6576
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      6.08
_cell_volume                     1356.37(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11806
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.042P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                1558
_reflns_number_total             3107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206890
_cod_database_fobs_code          2206890