The asymmetric Michael process involving chiral imines: structure of (±)-<i>p</i>-nitrobenzyl 2-(2,2-dimethyl-1-phenylpropylamino)-1-cyclopentene-1-carboxylate
Chiaroni, A.; Riche, C.; Guingant, A.; d'Angelo, J.; Acta Crystallographica Section C 49 (1993) 1406–1409; doi:10.1107/S0108270193000320

data_2001560
_publ_contact_author
;
       Dr Claude Riche
       Institut de Chimie des Substances Naturelles
      CNRS
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;
 The asymmetric Michael process involving chiral imines: structure of
 (+-)-<i>p</i>-nitrobenzyl
 2-(2,2-dimethyl-1-phenylpropylamino)-1-cyclopentene-1-carboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1406
_journal_page_last               1409
_journal_paper_doi               10.1107/S0108270193000320
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C24 H28 N2 O4'
_chemical_formula_sum            'C24 H28 N2 O4'
_chemical_formula_weight         408.50
_chemical_melting_point          379.0(10)
_chemical_name_systematic
;
(+-)-p-nitrobenzyl
2-(2,2-dimethyl-1-phenylpropylamino)-1-cyclopentene-1-carboxylate
;
_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'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3630(10)
_cell_length_b                   13.536(2)
_cell_length_c                   25.703(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.30
_cell_measurement_theta_min      8.50
_cell_volume                     2212.8(6)
_computing_data_collection       'CAD-4  software (Enraf-Nonius, 1987)'
_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, 1986)'
_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_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3853
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       prism
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'noref; U~iso~(H) = 1.10U~eq~(bonded atom)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2239
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0045F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.113
_reflns_number_observed          2272
_reflns_number_total             3764
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1038.cif
_cod_data_source_block           terbutyl
_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)+0.0045F^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)+0.0045F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2212.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001560