(<i>E</i>)-7-(4-Chlorophenyl)-5,7-dihydro-4<i>H</i>-pyrano[3,4-<i>c</i>]isoxazole-3-carbaldehyde oxime
Lim, Hyun Sub; Kim, Hyung Jin; Otgonbaatar, Enkhzul; Kwak, Chee-Hun; Acta Crystallographica Section E 67 (2011) o671–; doi:10.1107/S1600536811005575

data_2229463
_publ_section_title
;
 (<i>E</i>)-7-(4-Chlorophenyl)-5,7-dihydro-4<i>H</i>-pyrano[3,4-<i>c</i>]isoxazole-3-carbaldehyde
 oxime
;
_journal_coeditor_code           NG5111
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o671
_journal_paper_doi               10.1107/S1600536811005575
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H11 Cl N2 O3'
_chemical_formula_moiety         'C13 H11 Cl N2 O3'
_chemical_formula_sum            'C13 H11 Cl N2 O3'
_chemical_formula_weight         278.69
_chemical_name_systematic
;
(<i>E</i>)-7-(4-Chlorophenyl)-5,7-dihydro-4<i>H</i>-
pyrano[3,4-<i>c</i>]isoxazole-3-carbaldehyde oxime
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.748(2)
_cell_length_b                   8.8501(5)
_cell_length_c                   8.6366(5)
_cell_measurement_reflns_used    12348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.35
_cell_measurement_theta_min      27.46
_cell_volume                     2503.0(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2008)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2008)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick,  2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II-S'
_diffrn_measurement_method       \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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11943
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         11943
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0482P)^2^+1.5098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2467
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229463
_cod_database_fobs_code          2229463