Crystal structure of N-benzyl-N-(1-(5-bromofuran-2-yl)-2-(tert-butylamino)-2-oxoethyl)-3-phenylpropiolamide, C26H25BrN2O3
Frank Rominger; Morteza Bararjanian; Saeed Balalaie; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 83–; doi:

data_8102592
_publ_section_title
;
 Crystal structure of
 N-benzyl-N-(1-(5-bromofuran-2-yl)-2-(tert-butylamino)-2-oxoethyl)-3-phenylpropiolamide,
 C26H25BrN2O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C26 H25 Br N2 O3'
_chemical_formula_weight         493.39
_chemical_melting_point          402.6(5)
_chemical_name_systematic
; 
N-benzyl-N-(1-(5-bromofuran-2-yl)-2-(tert-
butylamino)-2-oxoethyl)-3-phenylpropiolamide 
;
_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                 105.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.290(3)
_cell_length_b                   7.4803(11)
_cell_length_c                   13.3853(19)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.61
_cell_volume                     2343.2(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2001)'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_structure_refinement  'Bruker SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL 2008/4 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17657
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M.: Program SADABS. University of G\"ottingen, Germany 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0632P)^2^+0.4844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2936
_reflns_number_total             3979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2815.cff
_cod_data_source_block           sba67
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '129-130\%C' was changed to
'402.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102592