Ground-State Conformational Equilibrium and Photochemical Behavior of Syn and Anti N,N'-Dimethyl-N,N'-di-1-naphthylurea Protophanes
Todd L. Kurth; Frederick D. Lewis; Journal of the American Chemical Society 125 (2003) 13760–13767; doi:10.1021/ja034311w

data_4114329
_publ_section_title
;
 Ground-State Conformational Equilibrium and Photochemical Behavior of Syn
 and Anti N,N'-Dimethyl-N,N'-di-1-naphthylurea Protophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13760
_journal_page_last               13767
_journal_paper_doi               10.1021/ja034311w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C21 H16 N2 O '
_chemical_formula_sum            'C21 H16 N2 O'
_chemical_formula_weight         312.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 91.3(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.58(2)
_cell_length_b                   11.27(3)
_cell_length_c                   14.71(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     759(5)
_computing_cell_refinement       'MAR CCD area detector at the APS at DND-CAT'
_computing_data_collection       'MAR CCD area detector at the APS at DND-CAT'
_computing_data_reduction        'Bruker SAINT-plus'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Mercury CCD'
_diffrn_measurement_method       \p
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'MAR CCD'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.709320
_diffrn_reflns_av_R_equivalents  0.10610
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13175
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.4198
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.92
_refine_ls_abs_structure_Flack   'not determined reliably'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.503
_refine_ls_goodness_of_fit_ref   9.500
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.149
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2750
_reflns_number_gt                4714
_reflns_number_total             3234
_reflns_threshold_expression     I>-10.00\s(I)
_cod_data_source_file            ja034311wsi20030723_110519.cif
_cod_data_source_block           '_s71k'
_cod_original_cell_volume        759.2(34)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C21 H16 N2 O '
_cod_database_code               4114329