(<i>S</i>)-3-[(1-Ethoxycarbonyl-2-phenylethyl)amino]-1-ferrocenylbut-2-en-1-one
Yao-Cheng Shi; Chun-Xia Sui; Jin-Juan Wu; Acta Crystallographica Section E 61 (2005) m1878–m1879; doi:10.1107/S1600536805026978

data_2206823
_publ_section_title
(<i>S</i>)-3-[(1-Ethoxycarbonyl-2-phenylethyl)amino]-1-ferrocenylbut-2-en-1-one
_journal_coeditor_code           XU6035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1878
_journal_page_last               m1879
_journal_paper_doi               10.1107/S1600536805026978
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C5 H5) (C20 H22 N O3)]'
_chemical_formula_moiety         'C25 H27 Fe N O3'
_chemical_formula_sum            'C25 H27 Fe N O3'
_chemical_formula_weight         445.33
_chemical_name_common
;
(S)-3-[(1-Ethoxycarbonyl-2-phenylethyl)amino]-1-ferrocenylbut-2-en-1-one
;
_chemical_name_systematic
;
(S)-ethyl 2-[1-(1-ferrocenylcarbonyl)prop-1-en-2-ylamino]-3-phenylpropionate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.029(2)
_cell_length_b                   7.4860(15)
_cell_length_c                   15.608(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1153.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo,1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003) and OSCAIL-X (McArdle, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2543
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North et al., 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.044
_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^)+(0.061P)^2^+0.3415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                1770
_reflns_number_total             2407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206823