Structures of ethyl 2-cyano-3-(4-dimethylaminophenyl)propenoate (I) and ethyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)propenoate (II)
Shi, J.; Su, G.; He, Y.; Acta Crystallographica Section C 49 (1993) 2137–2139; doi:10.1107/S0108270193004901

data_2001172
_publ_section_title
;
 Structures of ethyl 2-cyano-3-(4-dimethylaminophenyl)propenoate (I)
 and ethyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)propenoate (II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2137
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270193004901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.18(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.644(2)
_cell_length_b                   9.355(2)
_cell_length_c                   12.643(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1249.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.757862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2481
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.127
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Yellow, transparent'
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      1.31
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1857
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1857
_reflns_number_total             2362
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hl1030.cif
_cod_data_source_block           hl1031_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1249.1(9)
_cod_original_formula_sum        'C13 H13 N1 O4'
_cod_database_code               2001172