<i>cis</i>-1-Ethyl-4,4,10-trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one
K. Chinnakali; D. Sudha; M. Jayagopi; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o4491–o4492; doi:10.1107/S1600536807053263

data_2216166
_publ_section_title
<i>cis</i>-1-Ethyl-4,4,10-trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one
_journal_coeditor_code           WN2214
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4491
_journal_page_last               o4492
_journal_paper_doi               10.1107/S1600536807053263
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H30 N2 O4 S'
_chemical_formula_moiety         'C26 H30 N2 O4 S'
_chemical_formula_sum            'C26 H30 N2 O4 S'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
cis-1-Ethyl-4,4,10-trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-
11H-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4111(2)
_cell_length_b                   13.8576(2)
_cell_length_c                   18.0460(3)
_cell_measurement_reflns_used    6924
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.21
_cell_volume                     2302.33(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28627
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.4457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4846
_reflns_number_total             6709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216166
_cod_database_fobs_code          2216166