Takashi Sakai; Yu Liu; Hiroshi Ohta; Toshinobu Korenaga; Tadashi Ema; Journal of Organic Chemistry 70 (2005) 1369–1375; doi:10.1021/jo048243n

data_4020074
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1369
_journal_page_last               1375
_journal_paper_doi               10.1021/jo048243n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C24 H25 N O3 '
_chemical_formula_sum            'C24 H25 N O3'
_chemical_formula_weight         375.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.102(2)
_cell_length_b                   9.911(4)
_cell_length_c                   30.75(1)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     1859(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9293
_diffrn_measured_fraction_theta_max 0.9293
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            1817
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   5.4(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.977
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2615
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          5.6465
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                2216
_reflns_number_total             2615
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C24 H25 N O3 '
_cod_database_code               4020074