Two novel ferrocenyl dipeptide-like compounds generated <i>via</i> the Ugi four-component reaction
Shao, Guang-Kui; Zhao, Mei; Wei, Zheng; Ma, Jian-Ping; Guo, Dian-Shun; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615012322

data_2020041
_publ_section_title
;
 Two novel ferrocenyl dipeptide-like compounds generated <i>via</i> the
 Ugi four-component reaction
;
_journal_coeditor_code           KY3081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012322
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C5 H5) (C33 H31 N2 O2)]'
_chemical_formula_sum            'C38 H36 Fe N2 O2'
_chemical_formula_weight         608.54
_chemical_name_systematic
(<i>S</i>)-2-(Anthracen-9-yl)-<i>N</i>-<i>tert</i>-butyl-2-[<i>N</i>-(4-methylphenyl)ferrocenylformamido]acetamide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0787(3)
_cell_length_b                   14.4271(4)
_cell_length_c                   16.1873(4)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5480
_cell_measurement_theta_min      3.3410
_cell_volume                     3048.68(13)
_computing_cell_refinement
;
SMART (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer (Cu at zero) with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15717
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  1.5800
_diffrn_standards_number         16790
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0210P)^2^+2.6244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4939
_reflns_number_total             6310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3081sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        3048.69(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020041
_cod_database_fobs_code          2020041