Benzyl 2-{(<i>tert</i>-butyldimethylsilyloxy)[1-(4-nitrophenyl)-2,5-dioxotetrahydro-1<i>H</i>-furo[3,2-<i>d</i>]oxazol-6a-yl]methyl}acrylate
Patil, S.P.; Craig, D.C.; Liu, F.; Acta Crystallographica Section E 63 (2007) o3021–o3021; doi:10.1107/S1600536807023549

data_2213790
_publ_contact_author_address
;
Dept of Chemistry and Biomolecular Sciences,
Macquarie University,
Sydney, NSW 2019, Australia
;
_publ_contact_author_email       fei.liu@mq.edu.au
_publ_contact_author_name        'Fei Liu'
_publ_contact_author_phone       61298508312
_publ_section_title
;Benzyl
 2-{(<i>tert</i>-butyldimethylsilyloxy)[1-(4-nitrophenyl)-2,5-dioxotetrahydro-1<i>H</i>-furo[3,2-<i>d</i>]oxazol-6a-yl]methyl}acrylate
;
_journal_coeditor_code           HB2397
_journal_date_accepted           2007-05-14
_journal_date_recd_electronic    2007-04-27
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3021
_journal_page_last               o3021
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807023549
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H32 N2 O9 Si'
_chemical_formula_moiety         'C28 H32 N2 O9 Si'
_chemical_formula_sum            'C28 H32 N2 O9 Si'
_chemical_formula_weight         568.7
_chemical_name_systematic
;
Benzyl 2-{(<i>tert</i>-butyldimethylsilyloxy)[1-(4-nitrophenyl)-2,5-dioxo-
tetrahydro-1<i>H</i>-furo[3,2-<i>d</i>]oxazol-6a-yl]methyl}acrylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                88.75(3)
_cell_angle_beta                 79.74(2)
_cell_angle_gamma                77.13(3)
_cell_formula_units_Z            2
_cell_length_a                   9.680(3)
_cell_length_b                   11.674(5)
_cell_length_c                   13.565(6)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1470.2(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5435
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3251
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                3251
_reflns_number_total             5155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2397.cif
_cod_data_source_block           III
_cod_original_cell_volume        1470.2(9)
_cod_database_code               2213790