Novel Radical Compounds Bearing Mesogenic Cores with Long Alkyl Substituents
Shin'ichi Nakatsuji; Hiroshi Ikemoto; Hiroki Akutsu; Jun-ichi Yamada; Akira Mori; Journal of Organic Chemistry 68 (2003) 1708–1714; doi:10.1021/jo0206972

data_4022284
_publ_section_title
;
 Novel Radical Compounds Bearing Mesogenic Cores
 with Long Alkyl Substituents
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1708
_journal_page_last               1714
_journal_paper_doi               10.1021/jo0206972
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C27 H35 N2 O4 '
_chemical_formula_sum            'C27 H35 N2 O4'
_chemical_formula_weight         451.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 104.115(5)
_cell_angle_gamma                90
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_cell_length_b                   9.3379(7)
_cell_length_c                   22.958(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2536.7(3)
_computing_cell_refinement       'CAD4 Diffractometer Control'
_computing_data_collection       'CAD4 Diffractometer Control'
_computing_data_reduction        'teXsan for Windows'
_computing_publication_material  'teXsan for Windows'
_computing_structure_refinement  'teXsan for Windows'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04337
_diffrn_orient_matrix_UB_12      -0.07840
_diffrn_orient_matrix_UB_13      0.01390
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_diffrn_orient_matrix_UB_33      0.01314
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.01782
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5765
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        -3.38
_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            blue
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_coef       0.00000150(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.567
_refine_ls_goodness_of_fit_ref   3.570
_refine_ls_hydrogen_treatment    'refxyz without H4 H5 H6 H7'
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.1900
_refine_ls_shift/su_mean         0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3183
_reflns_number_total             5503
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            jo0206972_s1.cif
_cod_data_source_block           '_4a'
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C27 H35 N2 O4 '
_cod_database_code               4022284