Contrasting Responses of Pyrido[2,1-a]isoindol-6-ones and Their Sultam Counterparts to Photochemical Activation
Leo A. Paquette; Robert D. Dura; Isabelle Modolo; Journal of Organic Chemistry 74 (2009) 1982–1987; doi:10.1021/jo802476c

data_4024365
_publ_contact_author_address
;
Department of Chemistry
Ohio State University
Columbus, OH 43210
;
_publ_contact_author_name        'Paquette, Leo'
_publ_section_title
;
Contrasting Responses of Pyrido[2,1-a]isoindol-6-ones and Their Sultam
Counterparts to Photochemical Activation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1982
_journal_page_last               1987
_journal_paper_doi               10.1021/jo802476c
_journal_volume                  74
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H9 N1 O2 S1'
_chemical_formula_sum            'C11 H9 N O2 S'
_chemical_formula_weight         219.25
_chemical_name_common            'Paquette 1593'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2008-11-07T11:43:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.691(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3446(1)
_cell_length_b                   11.9258(2)
_cell_length_c                   11.8570(2)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1033.44(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.630547E-1
_diffrn_orient_matrix_UB_12      -0.411764E-1
_diffrn_orient_matrix_UB_13      0.662206E-1
_diffrn_orient_matrix_UB_21      0.552438E-1
_diffrn_orient_matrix_UB_22      -0.524733E-1
_diffrn_orient_matrix_UB_23      -0.528915E-1
_diffrn_orient_matrix_UB_31      0.10814
_diffrn_orient_matrix_UB_32      0.508153E-1
_diffrn_orient_matrix_UB_33      -0.9577E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20330
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1745
_reflns_number_total             2366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802476c_si_004.cif
_cod_data_source_block           Paquette1593
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4024365