#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/64/1506467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1506467
loop_
_publ_author_name
'Ishikawa, Teruhiko'
'Miyahara, Tadashi'
'Asakura, Mami'
'Higuchi, Shuichi'
'Miyauchi, Yayoi'
'Saito, Seiki'
_publ_section_title
;
 One-pot multistep synthesis of 4-acetoxy-2-amino-3-arylbenzofurans from
 1-aryl-2-nitroethylenes and cyclohexane-1,3-diones.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1211
_journal_page_last               1214
_journal_paper_doi               10.1021/ol047540b
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C17 H15 N O3 '
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.31
_chemical_melting_point          119.0(10)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.55(1)
_cell_angle_beta                 103.00(1)
_cell_angle_gamma                105.39(1)
_cell_formula_units_Z            2
_cell_length_a                   7.488(1)
_cell_length_b                   8.724(1)
_cell_length_c                   11.424(2)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      71.2
_cell_measurement_theta_min      4.1
_cell_volume                     683.61(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8303
_diffrn_measured_fraction_theta_max 0.8303
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       platelet
_exptl_crystal_F_000             296.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   12.989
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1694
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                1694
_reflns_number_total             2071
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol047540bsi20050209_034324.cif
_cod_data_source_block           '_Benzofuran-Me_________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '118-120' was changed to '119.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        683.6(2)
_cod_original_formula_sum        'C17 H15 N O3 '
_cod_database_code               1506467
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O(1) O 0.2653(4) 0.4753(3) 0.0619(2) 0.0328(8) Uani 1.00 1 d .
O(2) O 0.0547(4) 0.8317(3) 0.3060(3) 0.0358(9) Uani 1.00 1 d .
O(3) O -0.1381(4) 0.9152(4) 0.1634(3) 0.0405(9) Uani 1.00 1 d .
N(1) N 0.0981(5) 0.2263(4) 0.0883(3) 0.035(1) Uani 1.00 1 d .
C(1) C 0.2831(6) 0.6392(5) 0.1012(4) 0.032(1) Uani 1.00 1 d .
C(2) C 0.1317(6) 0.3911(5) 0.1131(4) 0.032(1) Uani 1.00 1 d .
C(3) C 0.0657(6) 0.4898(5) 0.1854(4) 0.030(1) Uani 1.00 1 d .
C(4) C 0.1645(6) 0.6532(5) 0.1769(4) 0.031(1) Uani 1.00 1 d .
C(5) C 0.1681(6) 0.8113(5) 0.2249(4) 0.034(1) Uani 1.00 1 d .
C(6) C 0.2878(6) 0.9439(5) 0.1975(4) 0.037(1) Uani 1.00 1 d .
C(7) C 0.4034(6) 0.9225(5) 0.1226(4) 0.038(1) Uani 1.00 1 d .
C(8) C 0.4024(6) 0.7666(5) 0.0708(4) 0.036(1) Uani 1.00 1 d .
C(9) C -0.1023(6) 0.8800(5) 0.2620(4) 0.037(1) Uani 1.00 1 d .
C(10) C -0.2202(7) 0.8775(6) 0.3515(4) 0.043(1) Uani 1.00 1 d .
C(11) C -0.0726(6) 0.4337(5) 0.2557(4) 0.031(1) Uani 1.00 1 d .
C(12) C -0.0268(7) 0.3516(5) 0.3481(4) 0.036(1) Uani 1.00 1 d .
C(13) C -0.1513(6) 0.3037(5) 0.4180(4) 0.037(1) Uani 1.00 1 d .
C(14) C -0.3268(7) 0.3335(5) 0.3980(4) 0.036(1) Uani 1.00 1 d .
C(15) C -0.3753(6) 0.4129(5) 0.3042(4) 0.036(1) Uani 1.00 1 d .
C(16) C -0.2515(6) 0.4632(5) 0.2346(4) 0.035(1) Uani 1.00 1 d .
C(17) C -0.4585(7) 0.2835(6) 0.4780(4) 0.043(1) Uani 1.00 1 d .
H(1) H 0.0153 0.1594 0.1253 0.044 Uiso 1.00 1 c R
H(2) H 0.1580 0.1786 0.0343 0.044 Uiso 1.00 1 c R
H(3) H 0.2897 1.0508 0.2312 0.043 Uiso 1.00 1 c R
H(4) H 0.4846 1.0152 0.1053 0.043 Uiso 1.00 1 c R
H(5) H 0.4805 0.7493 0.0183 0.043 Uiso 1.00 1 c R
H(6) H -0.1441 0.9494 0.4278 0.052 Uiso 1.00 1 c R
H(7) H -0.3291 0.9108 0.3201 0.052 Uiso 1.00 1 c R
H(8) H -0.2622 0.7698 0.3636 0.052 Uiso 1.00 1 c R
H(9) H 0.0920 0.3280 0.3628 0.043 Uiso 1.00 1 c R
H(10) H -0.1157 0.2499 0.4819 0.045 Uiso 1.00 1 c R
H(11) H -0.4957 0.4339 0.2888 0.042 Uiso 1.00 1 c R
H(12) H -0.2872 0.5178 0.1714 0.041 Uiso 1.00 1 c R
H(13) H -0.3939 0.3384 0.5612 0.051 Uiso 1.00 1 c R
H(14) H -0.5725 0.3123 0.4517 0.051 Uiso 1.00 1 c R
H(15) H -0.4914 0.1691 0.4715 0.051 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
