1-Acetyl-4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-3-menthyloxycarbonyl]piperazine-2,5-dione
Burkett, B. A.; Chai, C. L. L.; Hockless, D. C. R.; Acta Crystallographica Section C 53 (1997) 327–329; doi:10.1107/S0108270196013753

data_2006022
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
1-Acetyl-4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-3-menthyloxycarbonyl]piperazine-2,5-dione
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              327
_journal_page_last               329
_journal_paper_doi               10.1107/S0108270196013753
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H26 N2 O5'
_chemical_formula_sum            'C17 H26 N2 O5'
_chemical_formula_weight         338.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 96.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.977(4)
_cell_length_b                   5.757(4)
_cell_length_c                   16.047(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      20.9
_cell_volume                     916.2(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
TEXSAN
(Molecular Structure Corporation, 1992)
;
_computing_publication_material
;
TEXSAN
;
_computing_structure_refinement
;
TEXSAN
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994), DIRDIF92 (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1622
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type
;
empirical based on azimuthal (\y) scans (North, Phillips & Mathews, 1968)
;
_exptl_absorpt_process_details
;
based on azimuthal (\Y) scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '1.3 (7) \\times 10^-^^6^'
_refine_ls_extinction_method     Zachariasen_type-2_Gaussian_isotropic
_refine_ls_goodness_of_fit_all   1.989
_refine_ls_goodness_of_fit_obs   1.989
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         0.0188
_refine_ls_shift/esd_mean        0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0448
_refine_ls_wR_factor_obs         0.0448
_reflns_number_observed          1521
_reflns_number_total             1525
_reflns_observed_criterion       I>0
_cod_data_source_file            ta1117.cif
_cod_data_source_block           BXB1-Alldata
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.007F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C17 H26 N2 O5 '
_cod_database_code               2006022