<i>trans</i>-Myristic Acid 3-<i>tert</i>-Butoxycarbonylamino-2-oxopiperidin-5-yl Ester, a New Anthelmintic Compound
Leopoldo Suescun P.; Raúl A. Mariezcurrena; Álvaro W. Mombrú; Oscar A. González; Eduardo Manta; Sandra Gordon; Acta Crystallographica Section C 53 (1997) 1682–1685; doi:10.1107/S0108270197008329

data_2006733
_publ_section_title
;
 <i>trans</i>-Myristic Acid
 3-<i>tert</i>-Butoxycarbonylamino-2-oxopiperidin-5-yl Ester, a New
 Anthelmintic Compound
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1682
_journal_page_last               1685
_journal_paper_doi               10.1107/S0108270197008329
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C24 H44 N2 O5'
_chemical_formula_weight         440.61
_chemical_melting_point          387.75(5)
_chemical_name_systematic
;
trans-myristic acid 3-tert-butoxycarbonylamino-2-oxo-piperidin-5-yl ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.99(2)
_cell_angle_beta                 90.497(10)
_cell_angle_gamma                90.02(3)
_cell_formula_units_Z            4
_cell_length_a                   6.6176(9)
_cell_length_b                   8.3800(5)
_cell_length_c                   47.7420(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      5.820
_cell_measurement_theta_min      3.185
_cell_volume                     2647.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1994a), XPMA (Zsolnai, 1994b)'
_computing_publication_material  'PLATON93 (Spek, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            7487
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9339
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       Needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          2.10
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.219
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_obs          .0474
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1764
_refine_ls_wR_factor_obs         .1366
_reflns_number_observed          2814
_reflns_number_total             6075
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1028.cif
_cod_data_source_block           gor193
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '387.7-387.8 K' was changed to
'387.75(5)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '387.7-387.8 K' was changed to
'387.75(5)' - the average value was taken and precision was
estimated.

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0804P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2647.5(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006733