Methyl 5-ferrocenyl-5a-hydroxy-1-methyl-10-oxo-2,3,3a,4,5a,10-hexahydro-1<i>H</i>-indeno[1,2:2',3']furo[3',4'-<i>b</i>]pyrrole-3a-carboxylate
Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 65 (2009) m687–m688; doi:10.1107/S1600536809018583

data_2221934
_publ_section_title
;Methyl
 5-ferrocenyl-5a-hydroxy-1-methyl-10-oxo-2,3,3a,4,5a,10-hexahydro-1<i>H</i>-indeno[1,2:2',3']furo[3',4'-<i>b</i>]pyrrole-3a-carboxylate
;
_journal_coeditor_code           BT2949
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m687
_journal_page_last               m688
_journal_paper_doi               10.1107/S1600536809018583
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H20 N O5)]'
_chemical_formula_moiety         'C26 H25 Fe N O5'
_chemical_formula_sum            'C26 H25 Fe N O5'
_chemical_formula_weight         487.32
_chemical_name_systematic
;
Methyl 5-ferrocenyl-5a-hydroxy-1-methyl-10-oxo-2,3,3a,4,5a,10-hexahydro-
1<i>H</i>-indeno[1,2:2',3']furo[3',4'-b]pyrrole-3a-carboxylate
;
_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                 93.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7292(2)
_cell_length_b                   24.7713(7)
_cell_length_c                   11.8120(4)
_cell_measurement_reflns_used    32884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      1.6
_cell_volume                     2257.47(12)
_computing_cell_refinement
'APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
'APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32884
_diffrn_reflns_theta_full        32.13
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0392
_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^)+(0.067P)^2^+0.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                6016
_reflns_number_total             7917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2949.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221934
_cod_database_fobs_code          2221934