Ethyl 5-ethoxymethylene-2-methyl-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carboxylate
Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Suárez Navarro, Margarita; Verdecia Reyes, Yamila; Ochoa Rodríguez, Estael; Salfrán, Esperanza; Acta Crystallographica Section E 59 (2003) o230–o231; doi:10.1107/S1600536803001624

data_2202056
_publ_section_title
;Ethyl
 5-ethoxymethylene-2-methyl-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o230
_journal_page_last               o231
_journal_paper_doi               10.1107/S1600536803001624
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H21 N1 O4'
_chemical_formula_moiety         'C18 H21 N O4'
_chemical_formula_sum            'C18 H21 N O4'
_chemical_formula_weight         315.36
_chemical_name_systematic
;
Ethyl
5-ethoxymethylene-2-methyl-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-
carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 114.921(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   22.6520(10)
_cell_length_b                   10.5508(3)
_cell_length_c                   15.7162(7)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      10.80
_cell_volume                     3406.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'PLATON (Spek, 1990), PARST (Nardelli, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0296
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7611
_diffrn_reflns_theta_max         69.11
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .710
_exptl_absorpt_correction_T_max  .753
_exptl_absorpt_correction_T_min  .565
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .62
_refine_diff_density_min         -.39
_refine_ls_extinction_coef       .0018(3)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin((2\q)]^-1/4^
;
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   .983
_refine_ls_goodness_of_fit_ref   .983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2962
_refine_ls_R_factor_all          .0706
_refine_ls_R_factor_gt           .0667
_refine_ls_shift/su_max          .110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1525P)^2^+3.0912P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc'
_refine_ls_wR_factor_all         .2193
_refine_ls_wR_factor_ref         .2193
_reflns_number_gt                2690
_reflns_number_total             2962
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na6197.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H21 N1 O4'
_cod_database_code               2202056
_cod_database_fobs_code          2202056