<i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2+2] cycloaddition reactions
Howard, Judith A. K.; Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.; Acta Crystallographica Section B 65 (2009) 230–237; doi:10.1107/S0108768109001566

data_2104350
_publ_section_title
;
 <i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid:
 experimental charge-density studies to shed light on [2+2]
 cycloaddition reactions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              230
_journal_page_last               237
_journal_paper_doi               10.1107/S0108768109001566
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C9 H8 O2'
_chemical_formula_sum            'C9 H8 O2'
_chemical_formula_weight         148.15
_chemical_name_common            'trans-cinnamic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.2960(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.55040(10)
_cell_length_b                   17.54270(10)
_cell_length_c                   7.71610(10)
_cell_measurement_reflns_used    38572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.2615
_cell_measurement_theta_min      2.3190
_cell_volume                     746.778(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3317
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Mo)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70528
_diffrn_reflns_theta_full        46.470
_diffrn_reflns_theta_max         46.470
_diffrn_reflns_theta_min         2.3190
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
        (compiled Apr 18 2008,18:17:43)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.741
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.014
_reflns_number_gt                4859
_reflns_number_total             6591
_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            so5021.cif
_cod_data_source_block           1a
_cod_original_cell_volume        746.78(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2104350
_cod_database_fobs_code          2104350