7-Chloro-3-ethyl-9,9-dimethyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinoline
D. Sudha; K. Chinnakali; M. Jayagobi; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o4912–o4913; doi:10.1107/S1600536807061351

data_2216798
_publ_section_title
7-Chloro-3-ethyl-9,9-dimethyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinoline
_journal_coeditor_code           SJ2437
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4912
_journal_page_last               o4913
_journal_paper_doi               10.1107/S1600536807061351
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H27 Cl N2 O2 S'
_chemical_formula_moiety         'C22 H27 Cl N2 O2 S'
_chemical_formula_sum            'C22 H27 Cl N2 O2 S'
_chemical_formula_weight         418.97
_chemical_name_systematic
;
7-Chloro-3-ethyl-9,9-dimethyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-
1H-pyrrolo[3,4-b]quinoline
;
_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                109.9110(10)
_cell_angle_beta                 98.1680(10)
_cell_angle_gamma                92.6010(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4284(2)
_cell_length_b                   13.8093(2)
_cell_length_c                   14.5937(2)
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.47
_cell_measurement_theta_min      2.53
_cell_volume                     2132.60(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44677
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         18502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                11189
_reflns_number_total             18502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2437.cif
_cod_data_source_block           I
_cod_database_code               2216798
_cod_database_fobs_code          2216798