(±)-3-Methyl-1,1-diphenyl-2-butyl 3-Acetamidocrotonate and its Hydrogenation Product
Chiaroni, A.; Riche, C.; Dumas, F.; Potin, D.; d'Angelo, J.; Acta Crystallographica Section C 51 (1995) 967–970; doi:10.1107/S0108270193007383

data_2003495
_publ_section_title
;
 (+-)-3-Methyl-1,1-diphenyl-2-butyl 3-Acetamidocrotonate and its
 Hydrogenation Product
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              967
_journal_page_last               970
_journal_paper_doi               10.1107/S0108270193007383
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
from chemical synthesis
;
_chemical_formula_moiety         'C23 H29 N O3'
_chemical_formula_sum            'C23 H29 N O3'
_chemical_formula_weight         367.49
_chemical_name_systematic
;
(+-)-3-methyl-1-diphenyl-2-butyl 3-acetamidobutanoate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source
'International_Tables_for_X-ray_Crystallography (1974'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.41(3)
_cell_length_b                   20.76(2)
_cell_length_c                   9.195(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      6.6
_cell_volume                     4278(8)
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche, 1983);  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3651
_diffrn_reflns_theta_max         65.43
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1256
_refine_ls_R_factor_obs          0.105
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.0204F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.145
_reflns_number_observed          1281
_reflns_number_total             3651
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1050.cif
_cod_data_source_block           butyrate
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w = 1/[\s^2^(F) +
0.0204F^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) + 0.0204F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4278.(8)
_cod_original_formula_sum        'C23 H29 N O3 '
_cod_database_code               2003495