Methyl 11,2,3,3a-5a-hydroxy-1-methyl-10-oxo-4-phenyl 10<i>H</i>-indeno[1,2-<i>b</i>]furo[3,4-<i>b</i>]pyrrole-3a-carboxylate
S. Selvanayagam; Anju Joy; D. Velmurugan; K. Ravikumar; R. Raghunathan; Acta Crystallographica Section E 61 (2005) o3383–o3385; doi:10.1107/S1600536805029570

data_2206929
_publ_section_title
;
 Methyl 11,2,3,3a-5a-hydroxy-1-methyl-10-oxo-4-phenyl
 10<i>H</i>-indeno[1,2-<i>b</i>]furo[3,4-<i>b</i>]pyrrole-3a-carboxylate
;
_journal_coeditor_code           CV6572
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3383
_journal_page_last               o3385
_journal_paper_doi               10.1107/S1600536805029570
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H21 N O5'
_chemical_formula_moiety         'C22 H21 N O5'
_chemical_formula_sum            'C22 H21 N O5'
_chemical_formula_weight         379.40
_chemical_name_systematic
;
Methyl 11,2,3,3a-5a-hydroxy-1-methyl-10-oxo-4-phenyl
10H-indeno[1,2-b]furo[3,4-b]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                79.4620(10)
_cell_angle_beta                 79.3770(10)
_cell_angle_gamma                68.8760(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6216(5)
_cell_length_b                   10.3055(6)
_cell_length_c                   11.7758(6)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.48
_cell_volume                     951.48(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       \w
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0770P)^2^+0.1473P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3820
_reflns_number_total             4331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6572.cif
_cod_data_source_block           I
_cod_database_code               2206929
_cod_database_fobs_code          2206929