Methyl [(3,4,5-tribromo-1<i>H</i>-pyrrolyl-2-carbonyl)amino]acetate 0.25-hydrate
Xiang-Chao Zeng; Xue-Ling Xu; Xin Ling; Jing Zeng; Xia Li; Acta Crystallographica Section E 63 (2007) o2712–o2712; doi:10.1107/S1600536807019289

data_2213384
_publ_section_title
;
 Methyl [(3,4,5-tribromo-1<i>H</i>-pyrrolyl-2-carbonyl)amino]acetate
 0.25-hydrate
;
_journal_coeditor_code           HG2225
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2712
_journal_page_last               o2712
_journal_paper_doi               10.1107/S1600536807019289
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H7 Br3 N2 O3, 0.25H2 O'
_chemical_formula_moiety         'C8 H7 Br3 N2 O3, 0.25(H2 O)'
_chemical_formula_sum            'C8 H7.5 Br1.5 N O1.625'
_chemical_formula_weight         423.39
_chemical_melting_point          470
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 102.625(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9656(19)
_cell_length_b                   9.7566(12)
_cell_length_c                   16.1805(19)
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.58
_cell_volume                     2459.5(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.837
_exptl_absorpt_correction_T_max  0.2012
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0272P)^2^+4.7343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2608
_reflns_number_total             4828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C8 H7.5 Br1.5 N1 O1.625'
_cod_database_code               2213384
_cod_database_fobs_code          2213384