Synthesis of ferrocene-containing six-membered cyclic ureas via α-ferrocenyl carbocations
Minic, Aleksandra; Stevanovic, Dragana; Damljanovic, Ivan; Pejovic, Anka; Vukicevic, Mirjana; Bogdanovic, Goran A.; Radulović, Niko S; Vukicevic, Rastko D.; RSC Adv.  (2015) –; doi:10.1039/C5RA01383F

data_7219709
_publ_section_title
;
 Synthesis of ferrocene-containing six-membered cyclic ureas via
 \a-ferrocenyl carbocations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01383F
_journal_year                    2015
_chemical_formula_moiety         'C29 H30 Fe N2 O'
_chemical_formula_sum            'C29 H30 Fe N2 O'
_chemical_formula_weight         478.40
_chemical_name_systematic
;
4-Ferrocenyl-3-phenyl-1-(2,4,6-trimethylphenyl)
tetrahydropyrimidin-2(1H)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.735(4)
_cell_angle_beta                 88.568(4)
_cell_angle_gamma                89.935(4)
_cell_formula_units_Z            4
_cell_length_a                   8.9564(4)
_cell_length_b                   11.9843(5)
_cell_length_c                   22.8058(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2407.94(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;ORTEP3 (Farrugia, 1997,
 Mercury CSD 2.4.5 (Build RC3), CCDC, Cambridge (2011)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
'Oxford Xcalibur, Sapphire3, Gemini'
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_min         0.908
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+4.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3031
_refine_ls_wR_factor_ref         0.3192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5394
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra01383f2.cif
_cod_data_source_block           structure12e
_cod_database_code               7219709
_diffrn_reflns_v_r_equivalents   0.0441