11-Nitroso-6,7,10,11,12,13,15,16-octahydro-9<i>H</i>-5,8,14,17-tetraoxa-11-azabenzocyclopentadecene
Simonov, Yurii A.; Gonta, Maria V.; Yavolovskii, Arkadii A.; Acta Crystallographica Section E 61 (2005) o3136–o3139; doi:10.1107/S1600536805027315

data_2207096
_publ_section_title
11-Nitroso-6,7,10,11,12,13,15,16-octahydro-9<i>H</i>-5,8,14,17-tetraoxa-11-azabenzocyclopentadecene
_journal_coeditor_code           WW6393
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3136
_journal_page_last               o3139
_journal_paper_doi               10.1107/S1600536805027315
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 N2 O5'
_chemical_formula_moiety         'C14 H20 N2 O5'
_chemical_formula_sum            'C14 H20 N2 O5'
_chemical_formula_weight         296.32
_chemical_melting_point          359.0(10)
_chemical_name_common
;
N-(nitroso)-8,9-benzo-1-aza-4,7,10,13-tetraoxacyclopentadeca-8-ene
;
_chemical_name_systematic
;
11-Nitroso-6,7,10,11,12,13,15,16-octahydro-9H-5,8,14,17-
tetraoxa-11-azabenzocyclopentadecene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   8.3002(6)
_cell_length_b                   20.6868(14)
_cell_length_c                   8.5584(6)
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1469.52(18)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2000)'
_computing_data_reduction        'CrysAlis CCD CrysAlis RED?'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10917
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1349
_reflns_number_total             1402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6393.cif
_cod_data_source_block           I
_cod_database_code               2207096
_cod_database_fobs_code          2207096