Methyl 3-(4-methoxyphenyl)-1-methyl-1,2,3,3a,4,11b-hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
Thenmozhi, S.; SubbiahPandi, A.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 66 (2010) o893–; doi:10.1107/S1600536810010056

data_2225458
_publ_section_title
;
 Methyl
 3-(4-methoxyphenyl)-1-methyl-1,2,3,3a,4,11b-hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
;
_journal_coeditor_code           BT5203
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o893
_journal_paper_doi               10.1107/S1600536810010056
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H25 N O4'
_chemical_formula_moiety         'C25 H25 N O4'
_chemical_formula_sum            'C25 H25 N O4'
_chemical_formula_weight         403.46
_chemical_name_systematic
;
Methyl 3-(4-methoxyphenyl)-1-methyl-1,2,3,3a,4,11b-
hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.662(3)
_cell_angle_beta                 92.332(4)
_cell_angle_gamma                91.797(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9287(5)
_cell_length_b                   10.8707(6)
_cell_length_c                   11.6884(7)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.8
_cell_volume                     1001.05(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0386
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0990P)^2^+0.1502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3836
_reflns_number_total             4776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2225458
_cod_database_fobs_code          2225458