4-(2-Nitrovinyl)-2,3,6,7-tetrahydrobenzo[1,2-<i>b</i>;4,5-<i>b</i>']difuran
Wei-Ming Xu; Xiu-Rong Hu; Jian-Ming Gu; Acta Crystallographica Section E 61 (2005) o4351–o4352; doi:10.1107/S1600536805038493

data_2207679
_publ_section_title
;
 4-(2-Nitrovinyl)-2,3,6,7-tetrahydrobenzo[1,2-<i>b</i>;4,5-<i>b</i>']difuran
;
_journal_coeditor_code           WK6067
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4351
_journal_page_last               o4352
_journal_paper_doi               10.1107/S1600536805038493
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H11 N O4'
_chemical_formula_moiety         'C12 H11 N O4'
_chemical_formula_sum            'C12 H11 N O4'
_chemical_formula_weight         233.22
_chemical_name_systematic
;
4-(2-Nitrovinyl)-2,3,6,7-tetrahydrobenzo[1,2-b;4,5-b']difuran
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.08(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.220(9)
_cell_length_b                   9.204(6)
_cell_length_c                   11.386(7)
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.5
_cell_volume                     1071.0(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       161(15)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2396
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 0.92\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                949
_reflns_number_total             2396
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wk6067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207679
_cod_database_fobs_code          2207679