Powder X-ray study of racemic (2<i>RS</i>,3<i>RS</i>)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
Assaad, Thaer; Rukiah, Mwaffak; Acta Crystallographica Section C 67 (2011) o378–o381; doi:10.1107/S0108270111036869

data_2018245
_publ_section_title
;
 Powder X-ray study of racemic
 (2<i>RS</i>,3<i>RS</i>)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
;
_journal_coeditor_code           FA3258
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o378
_journal_page_last               o381
_journal_paper_doi               10.1107/S0108270111036869
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H25 N3 O'
_chemical_formula_moiety         'C20 H25 N3 O'
_chemical_formula_sum            'C20 H25 N3 O'
_chemical_formula_weight         323.44
_chemical_name_systematic
;
(2<i>RS</i>,3<i>RS</i>)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-
tetrahydronaphthalen-2-ol
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.5787(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.4132(4)
_cell_length_b                   8.8555(3)
_cell_length_c                   17.1797(4)
_cell_measurement_temperature    298
_cell_volume                     1736.26(9)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       'WinXPOW (Stoe & Cie,1999)'
_computing_data_reduction        'WinXPOW (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'publCIF  (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe transmission STADI P'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.66390
_exptl_absorpt_correction_T_min  0.65340
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(GSAS; Larson & Von Dreele, 2004)'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             696
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'Fine powder'
_pd_instr_dist_mono/spec         230
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location
;
Chemistry Department
Atomic Energy Commission
Damascus
P.O.Box 6091
Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4250
_pd_meas_scan_method             step
_pd_phase_name                   'Sample A'
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.95242
_pd_proc_2theta_range_min        4.97241
_pd_proc_info_datetime           2010-07-31T19:42:57
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    2382.05     2:   -2440.77     3:    1212.48     4:   -223.136
      5:   -152.966     6:    162.127     7:   -101.052     8:   -8.07464
      9:    43.2336    10:    38.2778    11:   -89.5240    12:    63.8750
     13:   -2.24672    14:   -37.7784    15:    28.2890    16:   -2.11921
     17:   -14.9596    18:    26.8405    19:   -28.3180    20:    19.4205
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in (Thompson <i>et al.</i>,
1987).
Asymmetry correction of (Finger <i>et al.</i>, 1994).
Microstrain broadening by (Stephens, 1999).
[Stephens, P. W. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 281--289.]
Peak tails are ignored  where the intensity is below 0.0010 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0200
_pd_proc_ls_prof_wR_expected     0.0199
_pd_proc_ls_prof_wR_factor       0.0265
_pd_proc_number_of_points        4250
_pd_spec_mounting                'powder loaded between two Mylar foils'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7
_pd_spec_size_equat              7
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.359
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_number_total             1404
_cod_data_source_file            fa3258.cif
_cod_data_source_block           I
_cod_original_cell_volume        1736.27(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018245