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_2001171
_publ_section_title
;
 Structures of ethyl 2-cyano-3-(4-dimethylaminophenyl)propenoate (I)
 and ethyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)propenoate (II)
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_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            'C14 H16 N2 O2'
_chemical_formula_weight         244.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                106.86(2)
_cell_angle_beta                 102.57(2)
_cell_angle_gamma                102.17(2)
_cell_formula_units_Z            2
_cell_length_a                   7.605(2)
_cell_length_b                   8.401(2)
_cell_length_c                   11.555(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     659.3(3)
_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_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2470
_diffrn_reflns_theta_max         49.9
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9247
_exptl_absorpt_correction_type   'empirical, based on azimuthal scans'
_exptl_crystal_colour            'Yellow, transparent'
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      1.23
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_hydrogen_treatment    noref?
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1883
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.0023
_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         0.073
_reflns_number_observed          1883
_reflns_number_total             2296
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1030.cif
_cod_data_source_block           hl1030_structure_1_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 
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_cod_original_cell_volume        659.2(6)
_cod_database_code               2001171