Ethyl 8-amino-6-bromoimidazo[1,2-<i>a</i>]pyridine-2-carboxylate
Dahmani, Siham; Kandri Rodi, Youssef; Luis, Santiago V.; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o1390–; doi:10.1107/S1600536811017077

data_2230287
_publ_section_title
;
 Ethyl 8-amino-6-bromoimidazo[1,2-<i>a</i>]pyridine-2-carboxylate
;
_journal_coeditor_code           DN2683
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1390
_journal_paper_doi               10.1107/S1600536811017077
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H10 Br N3 O2'
_chemical_formula_moiety         'C10 H10 Br N3 O2'
_chemical_formula_sum            'C10 H10 Br N3 O2'
_chemical_formula_weight         284.12
_chemical_melting_point          414(2)
_chemical_name_systematic
;
Ethyl 8-amino-6-bromoimidazo[1,2-<i>a</i>]pyridine-2-carboxylate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.328(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.366(2)
_cell_length_b                   11.842(3)
_cell_length_c                   22.743(5)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      1.8
_cell_volume                     2229.4(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13222
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.676
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fiber
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0571P)^2^+1.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                3156
_reflns_number_total             4555
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn2683.cif
_cod_data_source_block           I
_cod_original_cell_volume        2229.3(8)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2230287
_cod_database_fobs_code          2230287