Crystal structure of ethyl 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl}-1<i>H</i>-pyrrol-1-yl)acetate
Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoza, Kenji; Acta Crystallographica Section E 71 (2015) o1049–o1050; doi:10.1107/S2056989015023592

data_2241416
_publ_section_title
;
 Crystal structure of ethyl
 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl}-1<i>H</i>-pyrrol-1-yl)acetate
;
_journal_coeditor_code           SU5258
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1049
_journal_page_last               o1050
_journal_paper_doi               10.1107/S2056989015023592
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H30 Br N3 O5'
_chemical_formula_moiety         'C28 H30 Br N3 O5'
_chemical_formula_sum            'C28 H30 Br N3 O5'
_chemical_formula_weight         568.46
_chemical_name_systematic
;Ethyl
2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl]-1<i>H</i>-pyrrol-1-yl)acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 97.351(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.656(3)
_cell_length_b                   17.997(5)
_cell_length_c                   13.463(4)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      24.6298
_cell_measurement_theta_min      2.4544
_cell_volume                     2801.0(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 16.6666
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII KappaCCD'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25937
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3479
_reflns_number_total             4924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5258sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2801.0(14)
_cod_database_code               2241416
_cod_database_fobs_code          2241416