Photodimerization ofN-[(E)-3,4-Methylenedioxycinnamoyl]dopamine in the Solid State
Ito, Yoshikatsu; Horie, Souta; Shindo, Yasuhiro; Organic Letters 14 (2012) 5812–; doi:10.1021/ol3029719

data_1508796
_publ_section_title
;
 Photodimerization ofN-[(E)-3,4-Methylenedioxycinnamoyl]dopamine in the
 Solid State
;
_journal_issue                   22
_journal_name_full               'Organic Letters'
_journal_page_first              5812
_journal_paper_doi               10.1021/ol3029719
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H17 N O5 '
_chemical_formula_sum            'C18 H17 N O5'
_chemical_formula_weight         327.336
_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_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 98.761(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4020(5)
_cell_length_b                   8.8690(3)
_cell_length_c                   14.2710(5)
_cell_measurement_reflns_used    12796
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      3.13
_cell_volume                     1551.40(10)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device       DIPlabo
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.10709
_diffrn_orient_matrix_UB_12      -0.02859
_diffrn_orient_matrix_UB_13      -0.02122
_diffrn_orient_matrix_UB_21      0.02553
_diffrn_orient_matrix_UB_22      0.05662
_diffrn_orient_matrix_UB_23      0.05305
_diffrn_orient_matrix_UB_31      0.00098
_diffrn_orient_matrix_UB_32      -0.04002
_diffrn_orient_matrix_UB_33      0.05856
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3047
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_theta_max         70.08
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0170(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   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                2511
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3029719_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.3951P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.3951P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C18 H17 N O5 '
_cod_database_code               1508796