7-Nitro-1,2,3a,4-tetrahydrobenzo[<i>b</i>][1,3]oxazolo[3,2-<i>d</i>]oxazine: a new heterocycle
S. Vishnu Vardhan Reddy; A. Sivalakshmi Devi; K. Vyas; V. Venugopal Rao; Y. Koteswar Rao; A. Venkateswarlu; P. K. Dubey; Acta Crystallographica Section E 59 (2003) o360–o362; doi:10.1107/S160053680300401X

data_2202165
_publ_section_title
;
 7-Nitro-1,2,3a,4-tetrahydrobenzo[<i>b</i>][1,3]oxazolo[3,2-<i>d</i>]oxazine:
 a new heterocycle
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o360
_journal_page_last               o362
_journal_paper_doi               10.1107/S160053680300401X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H10 N2 O4'
_chemical_formula_moiety         'C10 H10 N2 O4'
_chemical_formula_sum            'C10 H10 N2 O4'
_chemical_formula_weight         222.20
_chemical_name_systematic
;
7-nitro-1,2,3a,4-tetrahydrobenzo[b][1,3] oxazolo [3,2-d] oxazine.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.164(2)
_cell_length_b                   22.079(4)
_cell_length_c                   7.373(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      25.8
_cell_volume                     1944.7(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.08236
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        'ca 1.0'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0979
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                3111
_reflns_number_total             3769
_reflns_threshold_expression     I>0.5\s(I)
_cod_data_source_file            su6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1944.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202165
_cod_database_fobs_code          2202165