Structure of [1α(<i>E</i>),5α,6β,7α]-4-methyl-7-(3-methyl-4-nitro-5-isoxazolyl)-5-nitro-6-phenyl-1-styryl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
Donati, D.; Fiorenza, M.; Sarti-Fantoni, P.; Acta Crystallographica Section C 50 (1994) 141–144; doi:10.1107/S010827019300633X

data_2009410
_publ_section_title
;Structure of
 [1\a(<i>E</i>),5\a,6\b,7\a]-4-methyl-7-(3-methyl-4-nitro-5-isoxazolyl)-5-nitro-6-phenyl-1-styryl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              141
_journal_page_last               144
_journal_paper_doi               10.1107/S010827019300633X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H20 N4 O6'
_chemical_formula_weight         460.445
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.838(4)
_cell_length_b                   19.880(4)
_cell_length_c                   10.861(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     4499.3(18)
_diffrn_measurement_device       'Philips PW100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2774
_diffrn_reflns_theta_max         55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.088
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     368
_refine_ls_number_reflns         1936
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[\s^2^(F)+0.002F^2^]^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1936
_reflns_number_total             2774
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1037.cif
_cod_data_source_block           na1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F)+0.002F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=[\s^2^(F)+0.002F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4499.0(10)
_cod_database_code               2009410