Benzyl 3-dehydroxy-1,2,5-oxadiazolo[3',4':2,3]oleanolate
Hu, Jun; Gong, Xiaoyun; Wang, Ruji; Ju, Yong; Acta Crystallographica Section E 65 (2009) o1872–; doi:10.1107/S1600536809026695

data_2222691
_publ_section_title
;
 Benzyl 3-dehydroxy-1,2,5-oxadiazolo[3',4':2,3]oleanolate
;
_journal_coeditor_code           GK2215
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1872
_journal_paper_doi               10.1107/S1600536809026695
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C37 H50 N2 O3'
_chemical_formula_moiety         'C37 H50 N2 O3'
_chemical_formula_sum            'C37 H50 N2 O3'
_chemical_formula_weight         570.79
_chemical_name_systematic
;
Benzyl 3-dehydroxy-1,2,5-oxadiazolo[3',4':2,3]oleanolate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7124(19)
_cell_length_b                   19.054(3)
_cell_length_c                   19.480(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.14
_cell_measurement_theta_min      2.13
_cell_volume                     3233.8(10)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4315
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.00114(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.001P)^2^+1.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1649
_reflns_number_total             3398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2215.cif
_cod_data_source_block           I
_cod_original_cell_volume        3233.7(10)
_cod_database_code               2222691
_cod_database_fobs_code          2222691