Structure and absolute configuration of (–)-α-[(2-acetyl-5-methylphenyl)amino]-2,6-dichlorobenzeneacetamide
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 49 (1993) 1961–1963; doi:10.1107/S0108270193004780

data_2001229
_publ_section_title
;
 Structure and absolute configuration of
 (--)-\a-[(2-acetyl-5-methylphenyl)amino]-2,6-dichlorobenzeneacetamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1961
_journal_page_last               1963
_journal_paper_doi               10.1107/S0108270193004780
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     'C17 H16 Cl2 N2 O2'
_chemical_formula_moiety         'C17 H16 Cl2 N2 O2'
_chemical_formula_sum            'C17 H16 Cl2 N2 O2'
_chemical_formula_weight         351.23
_chemical_name_systematic
;
(-)-\a-[(2-acetyl-5-methylphenyl)amino]-2,6-dichlorobenzeneacetamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.3416(8)
_cell_length_b                   10.3924(8)
_cell_length_c                   21.509(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.00
_cell_measurement_theta_min      42.00
_cell_volume                     1641.1(3)
_computing_cell_refinement       'P3/PC (Siemens, 1989a)'
_computing_data_collection       'P3/PC (Siemens, 1989a)'
_computing_data_reduction        'XDISK (Siemens, 1989b)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement
' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer   '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_monochromator  'parallel mounted graphite 002           '
_diffrn_radiation_source         'fine focus Siemens Cu tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5026
_diffrn_reflns_reduction_process
;
Decay, Lp and absorption corrected intensities were averaged, except
for Friedel pairs.
;
_diffrn_reflns_theta_max         57.47
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  XX
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.7091
_exptl_absorpt_correction_T_max  .164
_exptl_absorpt_correction_T_min  .062
_exptl_absorpt_correction_type   'empirical (XEMP, Siemens, 1989c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'flotation in CCl~4~/n-heptane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .84
_exptl_crystal_size_mid          .49
_exptl_crystal_size_min          .38
_refine_diff_density_max         .24
_refine_diff_density_min         -.20
_refine_ls_abs_structure_details
;
The Bijvoet coefficient was 0.9315 (6) for the 217 most significant Bijvoet
pairs
;
_refine_ls_extinction_coef       2.2(2)
_refine_ls_extinction_method     'Zachariasen (1967) and Larson (1970)'
_refine_ls_goodness_of_fit_obs   .94
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2234
_refine_ls_R_factor_all          .0334
_refine_ls_R_factor_obs          .0333
_refine_ls_shift/esd_max         .014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00400F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0775
_refine_ls_wR_factor_obs         .0575
_reflns_number_observed          2234
_reflns_number_total             2244
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1041.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00400F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00400F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1641.0(3)
_cod_database_code               2001229