(1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]-9-azabicyclo[3.3.1]nonan-3-one from synchrotron data
Lazny, Ryszard; Wolosewicz, Karol; Dauter, Zbigniew; Brzezinski, Krzysztof; Acta Crystallographica Section E 68 (2012) o1367–; doi:10.1107/S1600536812014754

data_2234709
_publ_section_title
;
 (1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]-9-azabicyclo[3.3.1]nonan-3-one
 from synchrotron data
;
_journal_coeditor_code           KP2402
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1367
_journal_paper_doi               10.1107/S1600536812014754
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H25 N O2'
_chemical_formula_moiety         'C22 H25 N O2'
_chemical_formula_sum            'C22 H25 N O2'
_chemical_formula_weight         335.43
_chemical_name_systematic
;
(1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]-
9-azabicyclo[3.3.1]nonan-3-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.380(3)
_cell_length_b                   9.3100(19)
_cell_length_c                   13.270(3)
_cell_measurement_reflns_used    8582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      2.36
_cell_volume                     1705.9(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'NECAT APS beamline software'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PyMOL (DeLano, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mar Research MAR315 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si111 double crystal'
_diffrn_radiation_source         'NECAT 24ID-C synchrotron beamline APS, USA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            64629
_diffrn_reflns_theta_full        31.71
_diffrn_reflns_theta_max         31.71
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski <i>et al.</i>, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0760P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                7757
_reflns_number_total             8582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2402.cif
_cod_data_source_block           I
_cod_original_cell_volume        1705.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234709
_cod_database_fobs_code          2234709