<i>N</i>-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-5-nitro-1-phenylsulfonyl-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine-4-amine
Pfaffenrot, Ellen; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 68 (2012) o3051–; doi:10.1107/S1600536812039979

data_2236130
_publ_section_title
;
 <i>N</i>-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-5-nitro-1-phenylsulfonyl-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine-4-amine
;
_journal_coeditor_code           BT6841
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3051
_journal_paper_doi               10.1107/S1600536812039979
_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>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-
5-nitro-1-phenylsulfonyl-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine-4-amine
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.443(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2626(10)
_cell_length_b                   11.5411(8)
_cell_length_c                   13.1313(9)
_cell_measurement_reflns_used    5909
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     2587.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25499
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0633P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1023
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4286
_reflns_number_total             6140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6841.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236130
_cod_database_fobs_code          2236130