4,4-Dimethyl-2-tosyl-2,3,3a,4-tetrahydro-1<i>H</i>,10<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]indan-10-one
K. Chinnakali; D. Sudha; M. Jayagopi; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o4438–o4438; doi:10.1107/S1600536807052233

data_2216164
_publ_section_title
4,4-Dimethyl-2-tosyl-2,3,3a,4-tetrahydro-1<i>H</i>,10<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]indan-10-one
_journal_coeditor_code           WN2211
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4438
_journal_page_last               o4438
_journal_paper_doi               10.1107/S1600536807052233
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H23 N O4 S'
_chemical_formula_moiety         'C23 H23 N O4 S'
_chemical_formula_sum            'C23 H23 N O4 S'
_chemical_formula_weight         409.48
_chemical_name_systematic
;
4,4-Dimethyl-2-tosyl-2,3,3a,4-tetrahydro-1H,10H-
pyrrolo[3,4-c]pyrano[6,5-b]indan-10-one
;
_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           SHELXL97
_cell_angle_alpha                104.5570(10)
_cell_angle_beta                 99.1820(10)
_cell_angle_gamma                93.1920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0219(2)
_cell_length_b                   8.6106(2)
_cell_length_c                   15.0432(4)
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.152
_cell_measurement_theta_min      2.456
_cell_volume                     987.84(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42977
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0596P)^2^+0.2351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                7903
_reflns_number_total             8635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2211.cif
_cod_data_source_block           I
_cod_database_code               2216164
_cod_database_fobs_code          2216164