A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism
Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig; Acta Crystallographica Section B 60 (2004) 300–314; doi:10.1107/S0108768104009048

data_2102543
_publ_section_title
;
 A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid:
 single-to-single-crystal phase transformation and mechanism
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               314
_journal_paper_doi               10.1107/S0108768104009048
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '2.738(C11 H12 O3), 0.131(C22 H24 O6)'
_chemical_formula_sum            'C11 H12 O3'
_chemical_formula_weight         192.21
_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                92.552(3)
_cell_angle_beta                 92.347(2)
_cell_angle_gamma                111.155(3)
_cell_formula_units_Z            6
_cell_length_a                   8.6759(11)
_cell_length_b                   11.0003(13)
_cell_length_c                   17.299(2)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.25
_cell_volume                     1535.3(3)
_computing_cell_refinement       'SAINT+(Bruker, 1999a)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT+(Bruker, 1999a)'
_computing_molecular_graphics
;
PLATON (Spek, 2003), SHELXTL (Bruker, 1999b),
SCHAKAL-97 (Keller, 1997) and DS ViewerPro (Accelrys, 2002)
;
_computing_publication_material  'SHELXTL (Bruker, 1999b)'
_computing_structure_refinement  'SHELXTL (Bruker, 1999b)'
_computing_structure_solution    'SHELXTL (Bruker, 1999b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                2192
_reflns_number_total             5391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5009.cif
_cod_data_source_block           d6h_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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               2102543
_cod_database_fobs_code          2102543