Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K
Fernandes, Manuel A.; Levendis, D. C.; Acta Crystallographica Section B 60 (2004) 315–324; doi:10.1107/S0108768104007955

data_2102546
_publ_section_title
;
 Photodimerization of the \a'-polymorph of
 <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I.
 Monitoring the reaction at 293K
;
_journal_date_accepted           2004-04-01
_journal_date_recd_electronic    2004-01-13
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              315
_journal_page_last               324
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768104007955
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '0.219(C22 H24 O6), 2.562(C11 H12 O3)'
_chemical_formula_sum            'C11 H12 O3'
_chemical_formula_weight         576.62
_chemical_name_common
;
ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid
;
_chemical_name_systematic
;
  (E)-3-(2-Ethoxyphenyl)propenoic acid and
trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.157(2)
_cell_angle_beta                 92.001(2)
_cell_angle_gamma                112.657(3)
_cell_formula_units_Z            6
_cell_length_a                   8.6164(10)
_cell_length_b                   10.8765(14)
_cell_length_c                   17.292(2)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.36
_cell_volume                     1490.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8551
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                2989
_reflns_number_total             5499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5010.cif
_cod_data_source_block           d12hlt_s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               2102546