<i>N</i>-[(3<i>RS</i>,4<i>SR</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1-(4-methylphenylsulfonyl)-5-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridin-4-amine
Pfaffenrot, Ellen; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 68 (2012) o3000–; doi:10.1107/S160053681203961X

data_2236128
_publ_section_title
;
 <i>N</i>-[(3<i>RS</i>,4<i>SR</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1-(4-methylphenylsulfonyl)-5-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridin-4-amine
;
_journal_coeditor_code           BT6839
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3000
_journal_paper_doi               10.1107/S160053681203961X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H29 N5 O4 S'
_chemical_formula_moiety         'C27 H29 N5 O4 S'
_chemical_formula_sum            'C27 H29 N5 O4 S'
_chemical_formula_weight         519.61
_chemical_name_systematic
;
<i>N</i>-[(3<i>RS</i>,4<i>SR</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1-(4-
methylphenylsulfonyl)-5-nitro-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridin-4-amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.803(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.5164(12)
_cell_length_b                   9.1388(2)
_cell_length_c                   23.3008(9)
_cell_measurement_reflns_used    28567
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      3.06
_cell_volume                     5161.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2010)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2010)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32401
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.400
_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     336
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+2.4419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0959
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                5273
_reflns_number_total             6211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6839.cif
_cod_data_source_block           I
_cod_original_cell_volume        5160.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236128
_cod_database_fobs_code          2236128