1-Phenyl-3-{4-[4-(4-undecyloxybenzoyloxy)phenyloxycarbonyl]phenyl}triazene 1-oxide
Das, Purak; Biswas, Achintesh Narayan; Upreti, Shailesh; Mandal, Pradip Kumar; Bandyopadhyay, Pinaki; Acta Crystallographica Section E 64 (2008) o676–; doi:10.1107/S1600536808005904

data_2217912
_publ_section_title
;
 1-Phenyl-3-{4-[4-(4-undecyloxybenzoyloxy)phenyloxycarbonyl]phenyl}triazene
 1-oxide
;
_journal_coeditor_code           FJ2103
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o676
_journal_paper_doi               10.1107/S1600536808005904
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C37 H41 N3 O6'
_chemical_formula_moiety         'C37 H41 N3 O6'
_chemical_formula_sum            'C37 H41 N3 O6'
_chemical_formula_weight         623.73
_chemical_name_systematic
;
1-Phenyl-3-{4-[4-(4-undecyloxybenzoyloxy)phenyloxycarbonyl]phenyl}triazene
1-oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.779(10)
_cell_angle_beta                 92.826(11)
_cell_angle_gamma                96.565(10)
_cell_formula_units_Z            2
_cell_length_a                   5.674(3)
_cell_length_b                   12.039(7)
_cell_length_c                   24.931(15)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.67
_cell_volume                     1651.6(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11715
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.082P)^2^+0.0843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                3464
_reflns_number_total             5812
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        1651.6(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217912
_cod_database_fobs_code          2217912