meso-Aryl-3-alkyl-2-oxachlorins
Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner; Journal of Organic Chemistry 77 (2012) 6199–6207; doi:10.1021/jo300964v

data_4027329
_publ_section_title
;
 meso-Aryl-3-alkyl-2-oxachlorins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6199
_journal_page_last               6207
_journal_paper_doi               10.1021/jo300964v
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C47 H40 N4 O3'
_chemical_formula_weight         708.83
_chemical_name_systematic
; 
 ? 
;
_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                88.078(2)
_cell_angle_beta                 86.288(2)
_cell_angle_gamma                88.819(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2644(17)
_cell_length_b                   9.7808(18)
_cell_length_c                   20.850(4)
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.27
_cell_volume                     1883.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; [Sheldrick, G. M. (2004)]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                4806
_reflns_number_total             8427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300964v_si_002.cif
_cod_data_source_block           9c
_cod_database_code               4027329