(<i>E</i>)-2-Cyano-3-(2,3-dimethoxyphenyl)acrylic acid
Khalaji, Aliakbar Dehno; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o3508–o3509; doi:10.1107/S1600536811051129

data_2232602
_publ_section_title
;
 (<i>E</i>)-2-Cyano-3-(2,3-dimethoxyphenyl)acrylic acid
;
_journal_coeditor_code           BT5719
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3508
_journal_page_last               o3509
_journal_paper_doi               10.1107/S1600536811051129
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H11 N1 O4'
_chemical_formula_moiety         'C12 H11 N1 O4'
_chemical_formula_sum            'C12 H11 N O4'
_chemical_formula_weight         233.2
_chemical_name_systematic
;
(<i>E</i>)-2-Cyano-3-(2,3-dimethoxyphenyl)acrylic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.966(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8564(5)
_cell_length_b                   27.178(3)
_cell_length_c                   10.4681(9)
_cell_measurement_reflns_used    10329
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.97
_cell_measurement_theta_min      3.24
_cell_volume                     1080.6(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and COOT (Emsley <i>et al.</i>, 2010)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17777
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.18
_diffrn_reflns_theta_max         67.18
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    83
_refine_ls_number_parameters     314
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0025000002I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1638
_reflns_number_total             1922
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5719.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H11 N1 O4'
_cod_database_code               2232602
_cod_database_fobs_code          2232602