#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/06/4020629.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_4020629
loop_
_publ_author_name
'Li-Xiong Shao'
'Min Shi'
_publ_section_title
;
 Facile Synthesis of 2-Alkynyl Buta-1,3-dienes
 via Sonogashira Cross-Coupling Methodology
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8635
_journal_page_last               8637
_journal_paper_doi               10.1021/jo051434l
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C24 H18'
_chemical_formula_weight         306.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.681(3)
_cell_angle_beta                 99.163(4)
_cell_angle_gamma                108.395(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8838(18)
_cell_length_b                   10.5056(18)
_cell_length_c                   10.8938(19)
_cell_measurement_temperature    293(2)
_cell_volume                     885.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.149
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1245(4) 1.3953(4) 0.2519(4) 0.0891(9) Uani 1 1 d . . .
C2 C 1.2472(4) 1.5454(4) 0.3378(4) 0.1073(11) Uani 1 1 d . . .
C3 C 1.2968(4) 1.6301(4) 0.2773(5) 0.1043(11) Uani 1 1 d . . .
C4 C 1.2269(4) 1.5657(4) 0.1304(5) 0.0999(10) Uani 1 1 d . . .
C5 C 1.1047(3) 1.4142(3) 0.0421(3) 0.0788(8) Uani 1 1 d . . .
C6 C 1.0513(3) 1.3286(3) 0.1031(3) 0.0629(7) Uani 1 1 d . . .
C7 C 0.9211(3) 1.1729(3) 0.0138(3) 0.0669(7) Uani 1 1 d . . .
C8 C 0.8152(3) 1.0448(3) -0.0520(3) 0.0617(6) Uani 1 1 d . . .
C9 C 0.6840(2) 0.8889(3) -0.1374(3) 0.0583(6) Uani 1 1 d . . .
C10 C 0.6380(3) 0.8042(4) -0.2989(3) 0.0770(8) Uani 1 1 d . . .
C11 C 0.6965(4) 0.8637(5) -0.3713(4) 0.1023(10) Uani 1 1 d D . .
C12 C 0.6106(2) 0.8271(2) -0.0678(2) 0.0538(6) Uani 1 1 d . . .
C13 C 0.6689(3) 0.9059(2) 0.0958(2) 0.0515(6) Uani 1 1 d . . .
C14 C 0.5694(3) 0.9229(3) 0.1726(3) 0.0613(7) Uani 1 1 d . . .
C15 C 0.6215(4) 0.9975(3) 0.3249(3) 0.0759(8) Uani 1 1 d D . .
C16 C 0.7727(4) 1.0540(3) 0.4021(3) 0.0807(8) Uani 1 1 d D . .
C17 C 0.8734(3) 1.0367(3) 0.3290(3) 0.0761(8) Uani 1 1 d D . .
C18 C 0.8211(3) 0.9629(3) 0.1765(3) 0.0632(7) Uani 1 1 d . . .
C19 C 0.4653(3) 0.6760(2) -0.1519(2) 0.0544(6) Uani 1 1 d . . .
C20 C 0.3340(3) 0.6603(3) -0.2368(3) 0.0779(8) Uani 1 1 d . . .
C21 C 0.1993(4) 0.5195(4) -0.3094(3) 0.0938(10) Uani 1 1 d . . .
C22 C 0.1951(4) 0.3940(4) -0.2986(3) 0.0932(10) Uani 1 1 d D . .
C23 C 0.3247(4) 0.4085(3) -0.2156(3) 0.0911(10) Uani 1 1 d . . .
C24 C 0.4576(3) 0.5481(3) -0.1418(3) 0.0698(7) Uani 1 1 d . . .
H1 H 1.096(3) 1.339(3) 0.298(3) 0.101(9) Uiso 1 1 d . . .
H2 H 1.293(3) 1.588(3) 0.443(3) 0.133(12) Uiso 1 1 d . . .
H3 H 1.381(3) 1.730(3) 0.334(3) 0.131(12) Uiso 1 1 d . . .
H4 H 1.259(3) 1.620(3) 0.081(3) 0.106(10) Uiso 1 1 d . . .
H5 H 1.047(2) 1.369(2) -0.059(2) 0.080(8) Uiso 1 1 d . . .
H6 H 0.559(2) 0.698(2) -0.351(2) 0.067(7) Uiso 1 1 d . . .
H7 H 0.777(3) 0.975(2) -0.316(3) 0.158(15) Uiso 1 1 d D . .
H8 H 0.664(3) 0.797(3) -0.4720(19) 0.114(11) Uiso 1 1 d D . .
H9 H 0.461(2) 0.885(2) 0.121(2) 0.058(6) Uiso 1 1 d . . .
H10 H 0.548(2) 1.011(2) 0.374(2) 0.082(8) Uiso 1 1 d D . .
H11 H 0.811(2) 1.101(2) 0.5018(18) 0.084(8) Uiso 1 1 d D . .
H12 H 0.984(2) 1.075(3) 0.381(3) 0.110(10) Uiso 1 1 d D . .
H13 H 0.893(2) 0.952(2) 0.127(2) 0.061(7) Uiso 1 1 d . . .
H14 H 0.336(3) 0.749(3) -0.243(3) 0.104(9) Uiso 1 1 d . . .
H15 H 0.115(3) 0.524(3) -0.360(3) 0.106(10) Uiso 1 1 d . . .
H16 H 0.099(2) 0.297(2) -0.349(2) 0.109(9) Uiso 1 1 d D . .
H17 H 0.319(3) 0.320(3) -0.208(3) 0.108(9) Uiso 1 1 d . . .
H18 H 0.554(2) 0.564(2) -0.081(2) 0.068(7) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.377(3) . ?
C1 C2 1.377(4) . ?
C1 H1 0.95(2) . ?
C2 C3 1.356(5) . ?
C2 H2 0.97(3) . ?
C3 C4 1.357(4) . ?
C3 H3 0.93(3) . ?
C4 C5 1.383(4) . ?
C4 H4 0.96(2) . ?
C5 C6 1.377(3) . ?
C5 H5 0.95(2) . ?
C6 C7 1.440(3) . ?
C7 C8 1.181(3) . ?
C8 C9 1.446(3) . ?
C9 C12 1.363(3) . ?
C9 C10 1.459(3) . ?
C10 C11 1.313(4) . ?
C10 H6 0.949(18) . ?
C11 H7 0.986(17) . ?
C11 H8 0.910(16) . ?
C12 C13 1.481(3) . ?
C12 C19 1.488(3) . ?
C13 C18 1.384(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.377(3) . ?
C14 H9 0.975(17) . ?
C15 C16 1.368(4) . ?
C15 H10 0.981(15) . ?
C16 C17 1.375(4) . ?
C16 H11 0.905(15) . ?
C17 C18 1.380(3) . ?
C17 H12 0.996(16) . ?
C18 H13 0.963(18) . ?
C19 C24 1.378(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.386(4) . ?
C20 H14 0.96(2) . ?
C21 C22 1.366(4) . ?
C21 H15 0.95(2) . ?
C22 C23 1.364(4) . ?
C22 H16 0.968(16) . ?
C23 C24 1.369(3) . ?
C23 H17 0.96(2) . ?
C24 H18 0.985(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9682590
