Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP
Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.; Acta Crystallographica Section B 62 (2006) 135–142; doi:10.1107/S0108768105033884

data_2100377
_publ_section_title
;
 Relationship between structure and photoinitiating abilities of
 selected bromide salts of
 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP):
 influence of the solvent and the substitution in benzaldehyde on the
 course of its reaction with IMP
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1107/S0108768105033884
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C15 H14 N3 O4, Br'
_chemical_formula_sum            'C15 H14 Br N3 O4'
_chemical_formula_weight         380.20
_chemical_name_systematic
;
3-[Methoxy-(2-nitro-phenyl)-methyl]-2-oxo-3H-imidazo[1,2-a]pyridinium bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3590(10)
_cell_length_b                   12.987(3)
_cell_length_c                   8.159(2)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      5.20
_cell_volume                     749.7(3)
_computing_cell_refinement       'CrysAlisREDv.1.171(Oxford Diffraction,2000)'
_computing_data_collection       'CrysAlisCCDv.1.171(Oxford Diffraction,2000)'
_computing_data_reduction        'CrysAlisREDv.1.171(Oxford Diffraction,2000)'
_computing_molecular_graphics    'Simens Analytical X-Ray Instruments (1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kuma KM4CCD \k-geometry diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3720
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         5.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 50 dc frames'
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XEMP.Siemens Analytical Xray, 1990'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.334
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                1759
_reflns_number_total             1957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5003.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2100377