Ethyl <i>ent</i>-15α-[(2-nitrobenzyloxy)methyl]-16-oxobeyeran-20-oate
Wu, Ya; Wang, Xia; Gong, Jian-hong; Tao, Jing-chao; Acta Crystallographica Section E 68 (2012) o2342–; doi:10.1107/S1600536812029418

data_2236015
_publ_section_title
;
 Ethyl <i>ent</i>-15\a-[(2-nitrobenzyloxy)methyl]-16-oxobeyeran-20-oate
;
_journal_coeditor_code           WN2481
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2342
_journal_paper_doi               10.1107/S1600536812029418
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H41 N O6'
_chemical_formula_moiety         'C30 H41 N O6'
_chemical_formula_sum            'C30 H41 N O6'
_chemical_formula_weight         511.64
_chemical_name_systematic
;
Ethyl <i>ent</i>-15\a-[(2-nitrobenzyloxy)methyl]-16-oxobeyeran-20-oate
;
_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
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_cell_length_b                   11.419(2)
_cell_length_c                   28.685(6)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2
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_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       'Oscillation  frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    0.085
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
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_refine_ls_extinction_coef       0.006(2)
_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   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1070P)^2^+0.9805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                2350
_reflns_number_total             2688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn2481.cif
_cod_data_source_block           I
_cod_original_cell_volume        2742.0(10)
_cod_database_code               2236015
_cod_database_fobs_code          2236015