(1<i>R</i>,2<i>R</i>)-8-Bromo-1-[(<i>E</i>)-2-(4-bromophenyl)ethenyl]-2-nitro-1,2-dihydronaphtho[2,1-<i>b</i>]furan
Fang, Xiaoqin; Wang, Yifeng; IUCrData 1 (2016) x160515–; doi:10.1107/S2414314616005150

data_1543065
_publ_section_title
;
 (1<i>R</i>,2<i>R</i>)-8-Bromo-1-[(<i>E</i>)-2-(4-bromophenyl)ethenyl]-2-nitro-1,2-dihydronaphtho[2,1-<i>b</i>]furan
;
_journal_coeditor_code           PK4003
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160515
_journal_paper_doi               10.1107/S2414314616005150
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H13 Br2 N O3'
_chemical_formula_moiety         'C20 H13 Br2 N O3'
_chemical_formula_sum            'C20 H13 Br2 N O3'
_chemical_formula_weight         475.13
_chemical_name_systematic
(1<i>R</i>,2<i>R</i>)-8-Bromo-1-[(<i>E</i>)-2-(4-bromophenyl)ethenyl]-2-nitro-1,2-dihydronaphtho[2,1-<i>b</i>]furan
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.968(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4796(15)
_cell_length_b                   7.1550(12)
_cell_length_c                   13.651(2)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.988
_cell_measurement_theta_min      4.297
_cell_volume                     925.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
SMART (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5364
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.328
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 998 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.020(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2731
_reflns_number_total             3269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1543065
_cod_database_fobs_code          1543065
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.668
_shelx_hkl_checksum              18944
_shelx_res_checksum              66608
_shelxl_version_number           .2013