Methyl 2-(4,5-dibromo-1<i>H</i>-pyrrole-2-carboxamido)propionate
Xiang-Chao Zeng; Jing Zeng; Xia Li; Xin Ling; Acta Crystallographica Section E 63 (2007) o3424–o3424; doi:10.1107/S1600536807032497

data_2214599
_publ_section_title
;
 Methyl 2-(4,5-dibromo-1<i>H</i>-pyrrole-2-carboxamido)propionate
;
_journal_coeditor_code           CV2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3424
_journal_page_last               o3424
_journal_paper_doi               10.1107/S1600536807032497
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 Br2 N2 O3'
_chemical_formula_moiety         'C9 H10 Br2 N2 O3'
_chemical_formula_sum            'C9 H10 Br2 N2 O3'
_chemical_formula_weight         354.01
_chemical_melting_point          485
_chemical_name_systematic
;
Methyl 2-(4,5-dibromo-1H-pyrrole-2-carboxamido)propionate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8880(16)
_cell_length_b                   6.1274(6)
_cell_length_c                   24.593(3)
_cell_measurement_reflns_used    5810
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.56
_cell_volume                     2394.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18530
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.765
_exptl_absorpt_correction_T_max  0.2722
_exptl_absorpt_correction_T_min  0.1590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.347
_refine_diff_density_min         -0.877
_refine_ls_abs_structure_details 'Flack (1983), 2453 Friedel pairs'
_refine_ls_abs_structure_Flack   0.592(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0945P)^2^+0.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                4233
_reflns_number_total             5111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2266.cif
_cod_data_source_block           I
_cod_database_code               2214599
_cod_database_fobs_code          2214599