2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol
Özel Güven, Özden; Çapanlar, Seval; Coles, Simon J.; Hökelek, Tuncer; Acta Crystallographica Section E 67 (2011) o2510–; doi:10.1107/S1600536811034738

data_2231750
_publ_section_title
;
 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol
;
_journal_coeditor_code           XU5297
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2510
_journal_paper_doi               10.1107/S1600536811034738
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H17 Cl2 N3 O'
_chemical_formula_moiety         'C21 H17 Cl2 N3 O'
_chemical_formula_sum            'C21 H17 Cl2 N3 O'
_chemical_formula_weight         398.28
_chemical_name_systematic
;
2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol
;
_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                91.415(2)
_cell_angle_beta                 92.324(2)
_cell_angle_gamma                90.4060(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3894(2)
_cell_length_b                   9.4947(2)
_cell_length_c                   21.2687(3)
_cell_measurement_reflns_used    14651
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1893.90(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40396
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.9534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                7206
_reflns_number_total             8697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5297.cif
_cod_data_source_block           I
_cod_database_code               2231750
_cod_database_fobs_code          2231750