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

data_2010203
_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         'C14 H17 N O3'
_chemical_formula_sum            'C14 H17 N O3'
_chemical_formula_weight         247.3
_chemical_name_systematic
;
Ethyl (E)-2-benzoyl-3-dimethylaminopropenoate
;
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.457(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.1732(9)
_cell_length_b                   6.8173(6)
_cell_length_c                   16.7370(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.903
_cell_measurement_theta_min      10.095
_cell_volume                     1386.45(18)
_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  .037
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13360
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        -1.09
_diffrn_standards_interval_count '600 (orientation)'
_diffrn_standards_interval_time  '333 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      1.18
_exptl_crystal_description       irregular
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .92
_exptl_crystal_size_mid          .76
_exptl_crystal_size_min          .72
_refine_diff_density_max         .217
_refine_diff_density_min         -.263
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       24E3(4)
_refine_ls_extinction_method     'Zachariasen (Larson, 1970)'
_refine_ls_goodness_of_fit_all   .988
_refine_ls_goodness_of_fit_obs   .957
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .109
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;calc w = 6w~f~w~s~ where
 w~f~ = |F~o~|/2.2  for F~o~ > 2.2
 w~f~ = 4.2/F~o~) for |F~o~| > 4.2)
 w~f~ = 1.0  for 2.2 <= F~o~ <= 4.2
 w~s~ =  (sin\q/0.54)^3^ for sin\q < 0.54
 w~s~ = 1.0 for sin\q >= 0.54
;
_refine_ls_wR_factor_all         .066
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          2401
_reflns_number_total             3309
_reflns_observed_criterion       Inet>4.0\s(Inet)
_cod_data_source_file            ka1064.cif
_cod_data_source_block           ETPRO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1386.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010203