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_2100376
_publ_contact_author
;
Urszula Rychlewska
Faculty of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Pozna\'n
Poland
;
_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         'C7 H7 N2 O, Br'
_chemical_formula_sum            'C7 H7 Br N2 O'
_chemical_formula_weight         215.06
_chemical_name_systematic
;
2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.01(3)
_cell_angle_beta                 68.03(3)
_cell_angle_gamma                72.00(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2690(10)
_cell_length_b                   7.709(2)
_cell_length_c                   8.403(2)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.92
_cell_volume                     394.61(19)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4519
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 50 dc frames'
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XEMP.Siemens Analytical Xray, 1990'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.368
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                1527
_reflns_number_total             1707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2100376