4-{(<i>E</i>)-2-[4-(But-3-en-1-yloxy)phenyl]diazen-1-yl}benzoic acid
Rahman, Md. Lutfor; Kwong, Huey Chong; Mohd. Yusoff, Mashitah; Hegde, Gurumurthy; Mohamed Tahir, Mohamed Ibrahim; Rahman, Mohamad Zaki. Ab.; Acta Crystallographica Section E 68 (2012) o2958–; doi:10.1107/S1600536812038718

data_2236626
_publ_section_title
;
 4-{(<i>E</i>)-2-[4-(But-3-en-1-yloxy)phenyl]diazen-1-yl}benzoic acid
;
_journal_coeditor_code           SU2476
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2958
_journal_paper_doi               10.1107/S1600536812038718
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H16 N2 O3'
_chemical_formula_moiety         'C17 H16 N2 O3'
_chemical_formula_sum            'C17 H16 N2 O3'
_chemical_formula_weight         296.33
_chemical_name_common            'Caloxanthone C'
_chemical_name_systematic
;
4-{(<i>E</i>)-2-[4-(But-3-en-1-yloxy)phenyl]diazen-1-yl}benzoic acid
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                87.334(8)
_cell_angle_beta                 73.475(8)
_cell_angle_gamma                75.174(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0937(7)
_cell_length_b                   9.8687(10)
_cell_length_c                   11.2490(11)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    100
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     729.54(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9940
_diffrn_reflns_theta_full        67.927
_diffrn_reflns_theta_max         71.502
_diffrn_reflns_theta_min         4.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0003776
_refine_ls_shift/su_mean         0.0000246
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.76P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2298
_reflns_number_total             2783
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            su2476.cif
_cod_data_source_block           I
_cod_database_code               2236626
_cod_database_fobs_code          2236626