(<i>E</i>)-1-[4-(3-Bromopropoxy)phenyl]-2-<i>p</i>-tolyldiazene
Yu, Zhen-Xiang; Li, Bao; Acta Crystallographica Section E 68 (2012) o1761–; doi:10.1107/S1600536812021538

data_2234963
_publ_section_title
;
 (<i>E</i>)-1-[4-(3-Bromopropoxy)phenyl]-2-<i>p</i>-tolyldiazene
;
_journal_coeditor_code           CV5298
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1761
_journal_paper_doi               10.1107/S1600536812021538
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H17 Br N2 O'
_chemical_formula_moiety         'C16 H17 Br N2 O'
_chemical_formula_sum            'C16 H17 Br N2 O'
_chemical_formula_weight         333.23
_chemical_name_systematic
;
(<i>E</i>)-1-[4-(3-Bromopropoxy)phenyl]-2-<i>p</i>-tolyldiazene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.530(15)
_cell_length_b                   4.785(2)
_cell_length_c                   11.810(7)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.44
_cell_volume                     1461.7(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2002)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13590
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  0.5744
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                1860
_reflns_number_total             3337
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5298.cif
_cod_data_source_block           I
_cod_original_cell_volume        1461.8(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234963
_cod_database_fobs_code          2234963