1-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1,6-dihydroimidazo[4,5-<i>d</i>]pyrrolo[2,3-<i>b</i>]pyridine hemihydrate
Pfaffenrot, Ellen; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 68 (2012) o3052–; doi:10.1107/S1600536812039980

data_2236129
_publ_section_title
;
 1-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-1,6-dihydroimidazo[4,5-<i>d</i>]pyrrolo[2,3-<i>b</i>]pyridine
 hemihydrate
;
_journal_coeditor_code           BT6840
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3052
_journal_paper_doi               10.1107/S1600536812039980
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H23 N5, 0.5H2 O'
_chemical_formula_moiety         'C21 H23 N5, 0.5(H2 O)'
_chemical_formula_sum            'C21 H24 N5 O0.5'
_chemical_formula_weight         354.45
_chemical_name_systematic
;
1-[(3<i>RS</i>,4<i>RS</i>)-1-Benzyl-4-methylpiperidin-3-yl]-
1,6-dihydroimidazo[4,5-<i>d</i>]pyrrolo[2,3-<i>b</i>]pyridine hemihydrate
;
_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                 100.965(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3606(19)
_cell_length_b                   10.0422(10)
_cell_length_c                   22.995(2)
_cell_measurement_reflns_used    4892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.35
_cell_volume                     3935.7(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22115
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0401P)^2^+2.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0995
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3504
_reflns_number_total             4571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6840.cif
_cod_data_source_block           I
_cod_original_cell_volume        3935.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236129
_cod_database_fobs_code          2236129