Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions
Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter; Acta Crystallographica Section B 67 (2011) 569–581; doi:10.1107/S0108768111041747

data_2105044
_publ_section_title
;
 Experimental and theoretical electron-density study of three isoindole
 derivatives: topological and Hirshfeld surface analysis of weak
 intermolecular interactions
;
_journal_coeditor_code           SN5107
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              569
_journal_page_last               581
_journal_paper_doi               10.1107/S0108768111041747
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C13 H10 N2 O2'
_chemical_formula_sum            'C13 H10 N2 O2'
_chemical_formula_weight         226.23
_chemical_name_systematic
; 
 5-hydroxy-6-phenyl-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           XD2006
_cell_angle_alpha                90.00
_cell_angle_beta                 107.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.659(3)
_cell_length_b                   6.256(1)
_cell_length_c                   12.862(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1051.0(4)
_computing_cell_refinement       'XDS (Kabsch, 1993; 2010)'
_computing_data_collection       'MarCCD (Paulmann & Morgenroth, 2006)'
_computing_data_reduction        'XDS (Kabsch, 1993; 2010)'
_computing_structure_refinement  'Volkov et al. (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5000(2)
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            196425
_diffrn_reflns_theta_full        37.57
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         14227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.022
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                14209
_reflns_number_total             15875
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sn5107.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105044
_cod_database_fobs_code          2105044