Ichiro Hisaki; Takeshi Eda; Motohiro Sonoda; Hiroyuki Niino; Tadatake Sato; Tomonari Wakabayashi; Yoshito Tobe; Journal of Organic Chemistry 70 (2005) 1853–1864; doi:10.1021/jo047857p

data_4020104
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1853
_journal_page_last               1864
_journal_paper_doi               10.1021/jo047857p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C49 H26'
_chemical_formula_sum            'C49 H26'
_chemical_formula_weight         614.70
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_cell_angle_alpha                116.09(3)
_cell_angle_beta                 104.12(4)
_cell_angle_gamma                92.52(3)
_cell_formula_units_Z            1
_cell_length_a                   7.411(3)
_cell_length_b                   10.466(4)
_cell_length_c                   11.746(5)
_cell_measurement_reflns_used    16564
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.30
_cell_volume                     781.5(5)
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18685
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.988195
_exptl_absorpt_correction_T_min  0.994634
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Shape - Program to obtain Crystal Shape using CCD
camera. Rigaku Corporation, Tokyo, Japan.
Higashi, T. (1999). Numabs - Numerical Absorption Correction, Rigaku
Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1057P)^2^+0.5882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                4571
_reflns_number_total             6986
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020104