Fumaric acid‒<i>trans</i>-cinnamamide(1/2)
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e507–e508; doi:10.1107/S0108270100013007

data_2011539
_publ_section_title
;
 Fumaric acid--<i>trans</i>-cinnamamide(1/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e507
_journal_page_last               e508
_journal_paper_doi               10.1107/S0108270100013007
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C4 H4 O4, 2C9 H9 N1 O1'
_chemical_formula_moiety         'C4 H4 O4, 2C9 H9 N1 O1'
_chemical_formula_sum            'C22 H22 N2 O6'
_chemical_formula_weight         410.43
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.057(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.505(2)
_cell_length_b                   5.2980(10)
_cell_length_c                   16.886(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.3
_cell_volume                     1026.7(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2462
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .25
_refine_diff_density_max         .17
_refine_diff_density_min         -.15
_refine_ls_extinction_coef       .016(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2351
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0438P)^2^+0.2732P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                1873
_reflns_number_total             2351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0399.cif
_cod_data_source_block           I
_cod_original_cell_volume        1026.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H22 N2 O6 '
_cod_database_code               2011539
_cod_database_fobs_code          2011539