Three substituted 3-aminopropenoates
Sinur, Amalija; Golič, Ljubo; Stanovnik, Branko; Acta Crystallographica Section C 50 (1994) 1842–1846; doi:10.1107/S0108270193013423

data_2010204
_publ_section_title
;
 Three substituted 3-aminopropenoates
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1842
_journal_page_last               1846
_journal_paper_doi               10.1107/S0108270193013423
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H16 N2 O5'
_chemical_formula_sum            'C18 H16 N2 O5'
_chemical_formula_weight         340.3
_chemical_name_systematic
;
Ethyl (Z)-2-benzoyl-3-(3'-nitrophenyl)aminopropenoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.380(10)
_cell_angle_beta                 94.50(2)
_cell_angle_gamma                90.35(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2900(10)
_cell_length_b                   8.0670(10)
_cell_length_c                   12.500(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.154
_cell_measurement_theta_min      8.101
_cell_volume                     833.3(2)
_computing_cell_refinement       'xray PARAM'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10074
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count '600 (orientation)'
_diffrn_standards_interval_time  '333 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      1.35
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          .72
_exptl_crystal_size_min          .36
_refine_diff_density_max         .522
_refine_diff_density_min         -.353
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .947
_refine_ls_goodness_of_fit_obs   .997
_refine_ls_hydrogen_treatment    refxyzUiso
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         .030
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;calc w = 6w~f~w~s~ where
 w~f~ = |F~o~|/1.34 for |F~o~| < 1.34
 w~f~ = (4.22/|F~o~|)^1.55^ for |F~o~| > 4.22|
 w~f~ = 1.0 for 1.34 <= F~o~ <= 4.22
 w~s~ = sin\q/0.53 for sin\q < 0.53
 w~s~ = 0.64/sin\q for sin\q > 0.64
 w~s~ = 1.0 0.53 <= sin\q <= 0.64
;
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_obs         .062
_reflns_number_observed          3862
_reflns_number_total             4814
_reflns_observed_criterion       Inet>2.5\s(Inet)
_cod_data_source_file            ka1064.cif
_cod_data_source_block           NPRO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010204