2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate
Zeb, Aurang; Yousuf, Sammer; Basha, Fatima Z.; Acta Crystallographica Section E 68 (2012) o1218–; doi:10.1107/S1600536812012688

data_2234361
_publ_section_title
;
 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate
;
_journal_coeditor_code           PV2520
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1218
_journal_paper_doi               10.1107/S1600536812012688
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H12 Br N3 O4'
_chemical_formula_moiety         'C13 H12 Br N3 O4'
_chemical_formula_sum            'C13 H12 Br N3 O4'
_chemical_formula_weight         354.17
_chemical_name_systematic
;
2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl 2-bromobenzoate
;
_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                 105.427(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.554(4)
_cell_length_b                   8.836(2)
_cell_length_c                   11.563(3)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.72
_cell_volume                     1433.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8200
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.6100
_exptl_absorpt_correction_T_min  0.4492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colorles
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0598P)^2^+0.7664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                1959
_reflns_number_total             2601
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2520.cif
_cod_data_source_block           I
_cod_original_cell_volume        1433.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234361
_cod_database_fobs_code          2234361