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_2102541
_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         'C11 H12 O3'
_chemical_formula_sum            'C11 H12 O3'
_chemical_formula_weight         192.21
_chemical_melting_point          407.6(5)
_chemical_name_common            'ortho-ethoxy-trans-cinnamic acid'
_chemical_name_systematic
;
  (E)-3-(2-Ethoxyphenyl)propenoic 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                91.232(4)
_cell_angle_beta                 92.703(4)
_cell_angle_gamma                109.472(4)
_cell_formula_units_Z            6
_cell_length_a                   8.7336(4)
_cell_length_b                   10.9590(7)
_cell_length_c                   17.2709(10)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    345(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.68
_cell_volume                     1555.53(16)
_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      345(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             612
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.122
_refine_ls_extinction_coef       0.0085(17)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0807P)^2^+0.0096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2689
_reflns_number_total             4937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5009.cif
_cod_data_source_block           almer60
_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:

'_chemical_melting_point' value '134 - 135 \%C' was changed to
'407.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '134 - 135 \%C' was changed to
'407.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_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_cell_volume        1555.53(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102541
_cod_database_fobs_code          2102541