Crystal structure of 2-[2-(2,5-dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-2<i>H</i>-indazole
Özel Güven, Özden; Türk, Gökhan; Adler, Philip D. F.; Coles, Simon J.; Hökelek, Tuncer; Acta Crystallographica Section E 72 (2016) 1377–1379; doi:10.1107/S2056989016013827

data_2241836
_publ_section_title
;
 Crystal structure of
 2-[2-(2,5-dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-2<i>H</i>-indazole
;
_journal_coeditor_code           XU5891
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1377
_journal_page_last               1379
_journal_paper_doi               10.1107/S2056989016013827
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C20 H16 Cl2 N2 O2'
_chemical_formula_moiety         'C20 H16 Cl2 N2 O2'
_chemical_formula_sum            'C20 H16 Cl2 N2 O2'
_chemical_formula_weight         387.27
_chemical_name_systematic
;
2-[2-(2,5-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-2<i>H</i>-indazole
;
_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                76.511(4)
_cell_angle_beta                 76.157(4)
_cell_angle_gamma                73.928(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7318(3)
_cell_length_b                   9.6675(4)
_cell_length_c                   12.8299(5)
_cell_measurement_reflns_used    7516
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      3.0
_cell_volume                     880.30(6)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8400
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>, Rigaku, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0387P)^2^+0.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3813
_reflns_number_total             4278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5891sup1.cif
_cod_data_source_block           I
_cod_database_code               2241836
_cod_database_fobs_code          2241836