Methyl <i>rac</i>-(2<i>R</i>,11<i>S</i>,12<i>R</i>)-12-(2-chlorophenyl)-22-oxo-9,13,21-trioxapentacyclo[12.8.0.0^2,11^.0^3,8^.0^15,20^]docosa-1(14),3,5,7,15(20),16,18-heptaene-11-carboxylate
Swaminathan, K.; Sethusankar, K.; Sivakumar, G.; Bakthadoss, M.; Acta Crystallographica Section E 67 (2011) o2673–; doi:10.1107/S1600536811037196

data_2231969
_publ_section_title
;
 Methyl
 <i>rac</i>-(2<i>R</i>,11<i>S</i>,12<i>R</i>)-12-(2-chlorophenyl)-22-oxo-9,13,21-trioxapentacyclo[12.8.0.0^2,11^.0^3,8^.0^15,20^]docosa-1(14),3,5,7,15(20),16,18-heptaene-11-carboxylate
;
_journal_coeditor_code           LD2025
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2673
_journal_paper_doi               10.1107/S1600536811037196
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H19 Cl O6'
_chemical_formula_moiety         'C27 H19 Cl O6'
_chemical_formula_sum            'C27 H19 Cl O6'
_chemical_formula_weight         474.87
_chemical_name_systematic
;
Methyl <i>rac</i>-(2<i>R</i>,11<i>S</i>,12<i>R</i>)-12-(2-chlorophenyl)-
22-oxo-9,13,21-trioxapentacyclo[12.8.0.0^2,11^.0^3,8^.0^15,20^]docosa-
1(14),3,5,7,15(20),16,18-heptaene-11-carboxylate
;
_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                73.831(2)
_cell_angle_beta                 82.858(2)
_cell_angle_gamma                87.962(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4441(3)
_cell_length_b                   9.7556(3)
_cell_length_c                   13.8546(5)
_cell_measurement_reflns_used    6336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.17
_cell_volume                     1087.65(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_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  'Bruker Kappa APEXII CCD'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26685
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0742P)^2^+0.3227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                4968
_reflns_number_total             6336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        1087.65(6)
_cod_database_code               2231969
_cod_database_fobs_code          2231969