A New Route for Installing the Isocyclic Ring on Chlorins Yielding 13^1^-Oxophorbines
Joydev K. Laha; Chinnasamy Muthiah; Masahiko Taniguchi; Jonathan S. Lindsey; Journal of Organic Chemistry 71 (2006) 7049–7052; doi:10.1021/jo0608265

data_4021924
_publ_contact_author_email       jlindsey@ncsu.edu
_publ_contact_author_fax         919-513-2830
_publ_contact_author_name        'Jonathan S. Lindsey'
_publ_contact_author_phone       919-515-6406
_publ_section_title
;
 A New Route for Installing the Isocyclic Ring on Chlorins
 Yielding 13^1^-Oxophorbines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7049
_journal_page_last               7052
_journal_paper_doi               10.1021/jo0608265
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C40 H36 Cu N4 O '
_chemical_formula_sum            'C40 H36 Cu N4 O'
_chemical_formula_weight         652.29
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.0227(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   36.6969(5)
_cell_length_b                   11.5239(2)
_cell_length_c                   15.7065(2)
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.27
_cell_volume                     6496.45(17)
_computing_cell_refinement       SAINT+
_computing_data_collection       'Bruker-Nonius Apex2'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'Other           '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            90565
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    .71
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       prism
_exptl_crystal_F_000             2732.12
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .06
_refine_diff_density_max         .53
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.07
_refine_ls_hydrogen_treatment    contstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7876
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_obs          .054
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0002F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .147
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          7899
_reflns_number_total             9405
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            jo0608265si20060420_021307.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C40 H36 Cu N4 O '
_cod_database_code               4021924