8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec-9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate
Xu, Xiao-Jun; Li, Xiao-Liang; Cheng, Jing-li; Zhao, Jin-hao; Acta Crystallographica Section E 67 (2011) o2834–; doi:10.1107/S1600536811039638

data_2232536
_publ_section_title
;
 8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec-9-en-4-yl
 (<i>E</i>)-3-(2-chlorophenyl)acrylate
;
_journal_coeditor_code           ZQ2124
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2834
_journal_paper_doi               10.1107/S1600536811039638
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H31 Cl2 N O6'
_chemical_formula_moiety         'C33 H31 Cl2 N O6'
_chemical_formula_sum            'C33 H31 Cl2 N O6'
_chemical_formula_weight         608.49
_chemical_name_common
;
4-(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxytrichodermin
;
_chemical_name_systematic
;
8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec-
9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2302(4)
_cell_length_b                   14.4055(6)
_cell_length_c                   14.6663(6)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1523.03(12)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15059
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details 'Flack (1983), 3099 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_coef       0.0140(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0437P)^2^+0.8334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3890
_reflns_number_total             6713
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232536
_cod_database_fobs_code          2232536