\ 2,2,2-Trifluoro-<i>N</i>-(1a,2,7,7a-tetrahydronaphtho[2,3-<i>b</i>]oxiren-3-yl)\ acetamide by X-ray powder diffraction
Rukiah, Mwaffak; Assaad, Thaer; Acta Crystallographica, Section C 66 (2010) o475–o478; doi:10.1107/S0108270110031124

data_2017771
_publ_section_title
;
 \
 2,2,2-Trifluoro-<i>N</i>-(1a,2,7,7a-tetrahydronaphtho[2,3-<i>b</i>]oxiren-3-yl)\
 acetamide by X-ray powder diffraction
;
_journal_coeditor_code           FA3231
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o475
_journal_page_last               o478
_journal_paper_doi               10.1107/S0108270110031124
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H10 F3 N O2'
_chemical_formula_moiety         'C12 H10 F3 N O2'
_chemical_formula_sum            'C12 H10 F3 N O2'
_chemical_formula_weight         257.21
_chemical_name_systematic
;
2,2,2-Trifluoro-<i>N</i>-(1a,2,7,7a-tetrahydronaphtho[2,3-<i>b</i>]oxiren-
3-yl)acetamide
;
_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                 99.4514(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0594(5)
_cell_length_b                   8.8122(5)
_cell_length_c                   15.9964(9)
_cell_measurement_temperature    298
_cell_volume                     1120.66(11)
_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-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF  (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    '(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    1.199
_exptl_absorpt_correction_T_max  0.54507
_exptl_absorpt_correction_T_min  0.52221
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
As implemented and documented in GSAS (Larson & Von Dreele, 2004)
;
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             528.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  White
_pd_char_particle_morphology     'fine powder visual estimate'
_pd_instr_dist_mono/spec         130
_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_scan_method             step
_pd_phase_name                   SampleC
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_info_data_reduction     none
_pd_proc_info_datetime           2010-04-28T14:11:32
_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:    1376.94     2:   -1226.22     3:    677.625     4:   -236.386
      5:    46.5456     6:    18.0385     7:   -56.8405     8:    40.5980
      9:    23.1853    10:   -47.8058    11:    26.7618    12:   -3.89844
     13:   -18.4559    14:    12.1618    15:  -0.366313    16:    1.98861
     17:   -4.92608    18:    5.25575    19:   -6.53693    20:    3.00978
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr     'Spherical harmonics function'
_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).
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        0.0217
_pd_proc_ls_prof_wR_expected     0.0237
_pd_proc_ls_prof_wR_factor       0.0295
_pd_proc_wavelength              1.54060
_pd_spec_mounting                'powder extended 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         0.250
_refine_diff_density_min         -0.316
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_restraints     54
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.00
_reflns_number_total             1146
_cod_data_source_file            fa3231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017771