Crystal structure of (<i>E</i>)-4-{2-[4-(allyloxy)phenyl]diazenyl}benzoic acid
Rahman, Md. Lutfor; Mohd. Yusoff, Mashitah; Ismail, Jamil; Kwong, Huey Chong; Quah, Ching Kheng; Acta Crystallographica Section E 70 (2014) 499–502; doi:10.1107/S1600536814023745

data_2240214
_publ_section_title
;
 Crystal structure of (<i>E</i>)-4-{2-[4-(allyloxy)phenyl]diazenyl}benzoic
 acid
;
_journal_coeditor_code           SU2790
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              499
_journal_page_last               502
_journal_paper_doi               10.1107/S1600536814023745
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H14 N2 O3'
_chemical_formula_moiety         'C16 H14 N2 O3'
_chemical_formula_sum            'C16 H14 N2 O3'
_chemical_formula_weight         282.29
_chemical_melting_point          494
_chemical_name_systematic
;
(<i>E</i>)-4-{2-[4-(Allyloxy)phenyl]diazenyl}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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.571(2)
_cell_angle_beta                 83.874(2)
_cell_angle_gamma                88.371(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0279(4)
_cell_length_b                   8.9678(7)
_cell_length_c                   15.9913(13)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.45
_cell_volume                     707.19(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12171
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0696P)^2^+0.0848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2344
_reflns_number_total             3276
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2790sup1.cif
_cod_data_source_block           I
_cod_database_code               2240214
_cod_database_fobs_code          2240214