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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/93/4109316.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_4109316
loop_
_publ_author_name
'Takayuki Kudoh'
'Tomoko Mori'
'Mitsuhito Shirahama'
'Masashi Yamada'
'Teruhiko Ishikawa'
'Seiki Saito'
'Hisayoshi Kobayashi'
_publ_contact_author_email       seisaito@biotech.okayama-u.ac.jp
_publ_contact_author_fax         '+81 86-251-8209'
_publ_contact_author_name        'Prof Seiki Saito'
_publ_contact_author_phone       '+81 86-251-8209'
_publ_section_title
;
 Intramolecular Anionic Diels-Alder Reactions of
 1-Aryl-4-oxahepta-1,6-diyne Systems in DMSO
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4939
_journal_page_last               4947
_journal_paper_doi               10.1021/ja066485u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C18 H14 O '
_chemical_formula_sum            'C18 H14 O'
_chemical_formula_weight         246.31
_chemical_melting_point          401
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2004-09-13
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                89.996(7)
_cell_angle_beta                 90.668(7)
_cell_angle_gamma                89.993(7)
_cell_formula_units_Z            4
_cell_length_a                   9.2620(7)
_cell_length_b                   17.608(2)
_cell_length_c                   7.7740(6)
_cell_measurement_reflns_used    11437
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      71.7
_cell_measurement_theta_min      4.8
_cell_volume                     1267.7(2)
_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 0.9300
_diffrn_measured_fraction_theta_max 0.9300
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8524
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   12.468
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3256
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.1330
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3256
_reflns_number_total             4177
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja066485usi20060907_105202.cif
_cod_data_source_block           '_Phenynaphthalene___________'
_cod_original_cell_volume        1267.8(2)
_cod_original_formula_sum        'C18 H14 O '
_cod_database_code               4109316
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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 0.8900(2) 0.8187(1) 0.1362(3) 0.0641(7) Uani 1.00 1 d .
C(1) C 0.7321(3) 0.7212(1) 0.2137(3) 0.0391(7) Uani 1.00 1 d .
C(2) C 0.6666(3) 0.6524(1) 0.2422(3) 0.0375(7) Uani 1.00 1 d .
C(3) C 0.5230(3) 0.6530(1) 0.3093(3) 0.0395(7) Uani 1.00 1 d .
C(4) C 0.4518(3) 0.5856(2) 0.3614(4) 0.0470(8) Uani 1.00 1 d .
C(5) C 0.3173(3) 0.5882(2) 0.4328(4) 0.057(1) Uani 1.00 1 d .
C(6) C 0.2444(3) 0.6574(2) 0.4511(4) 0.060(1) Uani 1.00 1 d .
C(7) C 0.3090(3) 0.7233(2) 0.4023(4) 0.0560(9) Uani 1.00 1 d .
C(8) C 0.4508(3) 0.7238(2) 0.3336(3) 0.0434(8) Uani 1.00 1 d .
C(9) C 0.5221(3) 0.7927(2) 0.2954(3) 0.0458(8) Uani 1.00 1 d .
C(10) C 0.6603(3) 0.7905(1) 0.2402(3) 0.0406(7) Uani 1.00 1 d .
C(11) C 0.7607(3) 0.8541(2) 0.1950(4) 0.0500(9) Uani 1.00 1 d .
C(12) C 0.8807(3) 0.7382(1) 0.1457(4) 0.0481(8) Uani 1.00 1 d .
C(13) C 0.7429(3) 0.5796(1) 0.2057(3) 0.0386(7) Uani 1.00 1 d .
C(14) C 0.8725(3) 0.5615(1) 0.2898(3) 0.0426(8) Uani 1.00 1 d .
C(15) C 0.9414(3) 0.4936(2) 0.2553(4) 0.0508(9) Uani 1.00 1 d .
C(16) C 0.8844(3) 0.4429(2) 0.1373(4) 0.0552(9) Uani 1.00 1 d .
C(17) C 0.7578(3) 0.4609(2) 0.0506(4) 0.0549(9) Uani 1.00 1 d .
C(18) C 0.6875(3) 0.5285(2) 0.0849(4) 0.0483(8) Uani 1.00 1 d .
H(1) H 0.4985 0.5382 0.3453 0.056 Uiso 1.00 1 c R
H(2) H 0.2733 0.5424 0.4703 0.068 Uiso 1.00 1 c R
H(3) H 0.1503 0.6582 0.4983 0.072 Uiso 1.00 1 c R
H(4) H 0.2588 0.7701 0.4144 0.067 Uiso 1.00 1 c R
H(5) H 0.4739 0.8399 0.3087 0.055 Uiso 1.00 1 c R
H(6) H 0.7808 0.8848 0.2929 0.060 Uiso 1.00 1 c R
H(7) H 0.7193 0.8846 0.1065 0.060 Uiso 1.00 1 c R
H(8) H 0.8926 0.7162 0.0352 0.058 Uiso 1.00 1 c R
H(9) H 0.9527 0.7190 0.2221 0.058 Uiso 1.00 1 c R
H(10) H 0.9129 0.5961 0.3708 0.051 Uiso 1.00 1 c R
H(11) H 1.0293 0.4817 0.3135 0.061 Uiso 1.00 1 c R
H(12) H 0.9314 0.3959 0.1160 0.066 Uiso 1.00 1 c R
H(13) H 0.7191 0.4268 -0.0326 0.066 Uiso 1.00 1 c R
H(14) H 0.6005 0.5406 0.0251 0.058 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)
;
