3-(10-Chloro-9-anthryl)-5-[3-(prop-2-ynyloxy)phenoxymethyl]isoxazole
Li, Juan; Xi, Hailing; Zhang, Jianming; Acta Crystallographica Section E 65 (2009) o1401–; doi:10.1107/S1600536809019229

data_2221983
_publ_section_title
;
 3-(10-Chloro-9-anthryl)-5-[3-(prop-2-ynyloxy)phenoxymethyl]isoxazole
;
_journal_coeditor_code           CV2557
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1401
_journal_paper_doi               10.1107/S1600536809019229
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H18 Cl N O3'
_chemical_formula_moiety         'C27 H18 Cl N O3'
_chemical_formula_sum            'C27 H18 Cl N O3'
_chemical_formula_weight         439.87
_chemical_name_systematic
;
3-(10-Chloro-9-anthryl)-5-[3-(prop-2-ynyloxy)phenoxymethyl]isoxazole
;
_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                100.3640(10)
_cell_angle_beta                 103.5960(10)
_cell_angle_gamma                94.9650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4816(3)
_cell_length_b                   8.6450(3)
_cell_length_c                   16.8606(6)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.49
_cell_volume                     1171.25(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 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      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4812
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0786P)^2^+0.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                4227
_reflns_number_total             4812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2557.cif
_cod_data_source_block           I
_cod_database_code               2221983
_cod_database_fobs_code          2221983