<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
Huang, Jian-Xin; Duan, Wen-Gui; Ma, Xian-Li; Mo, Qi-Jin; Liang, Yin-Hua; Acta Crystallographica Section E 67 (2011) o1251–; doi:10.1107/S1600536811013468

data_2230062
_publ_section_title
;
 <i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
;
_journal_coeditor_code           LD2006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1251
_journal_paper_doi               10.1107/S1600536811013468
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H23 Cl1 N2 O2'
_chemical_formula_moiety         'C21 H23 Cl1 N2 O2'
_chemical_formula_sum            'C21 H23 Cl N2 O2'
_chemical_formula_weight         370.86
_chemical_melting_point          409
_chemical_name_systematic
<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.505(9)
_cell_length_b                   27.012(13)
_cell_length_c                   7.630(4)
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.33
_cell_volume                     3814(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2002)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26001
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), <b>3824 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.26(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4632
_reflns_number_total             8499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing the
 question mark symbol ('?') with the opening angle bracket symbol '<'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_formula_sum        'C21 H23 Cl1 N2 O2'
_cod_database_code               2230062
_cod_database_fobs_code          2230062