<i>r</i>-2,<i>c</i>-6-Bis(2-methoxyphenyl)-<i>t</i>-3,<i>t</i>-5-dimethylpiperidin-4-one acetic acid solvate
Aridoss, G.; Sundaramoorthy, S.; Velmurugan, D.; Park, K. S.; Jeong, Y. T.; Acta Crystallographica Section E 66 (2010) o1428–; doi:10.1107/S1600536810017721

data_2226064
_publ_section_title
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 <i>r</i>-2,<i>c</i>-6-Bis(2-methoxyphenyl)-<i>t</i>-3,<i>t</i>-5-dimethylpiperidin-4-one
 acetic acid solvate
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_journal_coeditor_code           BT5268
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1428
_journal_paper_doi               10.1107/S1600536810017721
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H25 N O3, C2 H4 O2'
_chemical_formula_moiety         'C21 H25 N O3, C2 H4 O2'
_chemical_formula_sum            'C23 H29 N O5'
_chemical_formula_weight         399.47
_chemical_name_systematic
'<i>r</i>-2,<i>c</i>-6-Bis(2-methoxyphenyl)-<i>t</i>-3,<i>t</i>-5-dimethylpiperidin-4-one acetic acid solvate'
_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           SHELXL-97
_cell_angle_alpha                94.432(3)
_cell_angle_beta                 93.341(2)
_cell_angle_gamma                109.502(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3059(5)
_cell_length_b                   10.7052(8)
_cell_length_c                   11.8950(7)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.72
_cell_volume                     1109.21(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                3271
_reflns_number_total             5528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2226064
_cod_database_fobs_code          2226064