3β-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate
Santos, R.C.; Matos Beja, A.; Salvador, J. A. R.; Paixão, J. A.; Acta Crystallographica Section E 66 (2010) o3041–; doi:10.1107/S1600536810043515

data_2227269
_publ_section_title
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 3\b-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate
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_journal_coeditor_code           BT5389
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3041
_journal_paper_doi               10.1107/S1600536810043515
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C35 H53 N3 O4'
_chemical_formula_moiety         'C35 H53 N3 O4'
_chemical_formula_sum            'C35 H53 N3 O4'
_chemical_formula_weight         579.80
_chemical_melting_point          386
_chemical_name_systematic
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3\b-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2108(4)
_cell_length_b                   15.5383(6)
_cell_length_c                   22.9270(9)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2169
_cell_measurement_theta_min      2.5706
_cell_volume                     3281.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61378
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0682P)^2^+0.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                3264
_reflns_number_total             4625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5389.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
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_cod_database_code               2227269
_cod_database_fobs_code          2227269