#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101048.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_4101048
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0567182
_journal_year                    2006
_chemical_formula_moiety         'C26 H27 P1 S1'
_chemical_formula_sum            'C26 H23 P S'
_chemical_formula_weight         398.47
_chemical_name_common            LCCL02
_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
_cell_angle_beta                 93.621(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.634(5)
_cell_length_b                   15.725(5)
_cell_length_c                   14.360(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2171.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.219
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
P1 P 0.15480(4) 0.19788(3) 0.51019(3) 0.04034(15) Uani 1 1 d . . .
S1 S 0.17485(5) 0.16765(4) 0.38006(3) 0.05647(17) Uani 1 1 d . . .
C1 C -0.00576(18) 0.24570(11) 0.54360(13) 0.0451(4) Uani 1 1 d . . .
C2 C -0.05678(19) 0.19728(11) 0.61081(13) 0.0482(4) Uani 1 1 d . . .
C3 C -0.1838(2) 0.21762(15) 0.6626(2) 0.0708(6) Uani 1 1 d . . .
H3A H -0.2519 0.2454 0.6202 0.085 Uiso 1 1 calc R . .
H3B H -0.1582 0.2573 0.7125 0.085 Uiso 1 1 calc R . .
C4 C -0.2495(3) 0.14034(17) 0.7035(3) 0.1001(11) Uani 1 1 d . . .
H4A H -0.3215 0.1579 0.7437 0.120 Uiso 1 1 calc R . .
H4B H -0.2922 0.1056 0.6538 0.120 Uiso 1 1 calc R . .
C5 C -0.1413(4) 0.0894(2) 0.7588(3) 0.1176(13) Uani 1 1 d . . .
H5A H -0.0973 0.1252 0.8071 0.141 Uiso 1 1 calc R . .
H5B H -0.1864 0.0428 0.7892 0.141 Uiso 1 1 calc R . .
C6 C -0.0314(3) 0.05407(14) 0.70017(17) 0.0702(6) Uani 1 1 d . . .
H6A H -0.0699 0.0062 0.6646 0.084 Uiso 1 1 calc R . .
H6B H 0.0451 0.0331 0.7409 0.084 Uiso 1 1 calc R . .
C7 C 0.02378(19) 0.11808(11) 0.63366(13) 0.0475(4) Uani 1 1 d . . .
C8 C 0.14138(18) 0.10912(10) 0.58891(12) 0.0426(4) Uani 1 1 d . . .
C9 C 0.23938(18) 0.03658(11) 0.59359(12) 0.0456(4) Uani 1 1 d . . .
C10 C 0.1931(2) -0.04588(13) 0.58057(16) 0.0593(5) Uani 1 1 d . . .
H10 H 0.0988 -0.0559 0.5674 0.071 Uiso 1 1 calc R . .
C11 C 0.2838(3) -0.11381(13) 0.58670(19) 0.0710(6) Uani 1 1 d . . .
H11 H 0.2500 -0.1687 0.5770 0.085 Uiso 1 1 calc R . .
C12 C 0.4221(3) -0.10129(15) 0.6068(2) 0.0790(7) Uani 1 1 d . . .
H12 H 0.4825 -0.1473 0.6130 0.095 Uiso 1 1 calc R . .
C13 C 0.4709(3) -0.02027(17) 0.6175(3) 0.1109(13) Uani 1 1 d . . .
H13 H 0.5657 -0.0110 0.6295 0.133 Uiso 1 1 calc R . .
C14 C 0.3805(2) 0.04829(15) 0.6107(2) 0.0866(9) Uani 1 1 d . . .
H14 H 0.4157 0.1032 0.6178 0.104 Uiso 1 1 calc R . .
C15 C -0.06458(19) 0.32615(12) 0.50509(16) 0.0533(5) Uani 1 1 d . . .
C16 C -0.1002(2) 0.39219(13) 0.5636(2) 0.0697(6) Uani 1 1 d . . .
H16 H -0.0824 0.3872 0.6278 0.084 Uiso 1 1 calc R . .
C17 C -0.1624(3) 0.46560(15) 0.5265(3) 0.0890(9) Uani 1 1 d . . .
H17 H -0.1857 0.5095 0.5660 0.107 Uiso 1 1 calc R . .
C18 C -0.1892(3) 0.47342(19) 0.4327(3) 0.1012(11) Uani 1 1 d . . .
H18 H -0.2324 0.5222 0.4084 0.121 Uiso 1 1 calc R . .
C19 C -0.1532(3) 0.4102(2) 0.3743(3) 0.1003(10) Uani 1 1 d . . .
H19 H -0.1709 0.4163 0.3103 0.120 Uiso 1 1 calc R . .
C20 C -0.0900(3) 0.33629(16) 0.40966(19) 0.0747(7) Uani 1 1 d . . .
H20 H -0.0648 0.2937 0.3691 0.090 Uiso 1 1 calc R . .
C21 C 0.29140(17) 0.26749(10) 0.55808(12) 0.0415(4) Uani 1 1 d . . .
C22 C 0.3000(2) 0.28882(13) 0.65188(14) 0.0565(5) Uani 1 1 d . . .
H22 H 0.2331 0.2690 0.6905 0.068 Uiso 1 1 calc R . .
C23 C 0.4076(2) 0.33938(14) 0.68825(16) 0.0650(6) Uani 1 1 d . . .
H23 H 0.4136 0.3529 0.7514 0.078 Uiso 1 1 calc R . .
C24 C 0.5045(2) 0.36946(14) 0.63177(19) 0.0684(6) Uani 1 1 d . . .
H24 H 0.5768 0.4033 0.6567 0.082 Uiso 1 1 calc R . .
C25 C 0.4966(2) 0.35028(16) 0.53855(19) 0.0730(6) Uani 1 1 d . . .
H25 H 0.5627 0.3716 0.5003 0.088 Uiso 1 1 calc R . .
C26 C 0.3899(2) 0.29907(13) 0.50129(15) 0.0561(5) Uani 1 1 d . . .
H26 H 0.3847 0.2860 0.4380 0.067 Uiso 1 1 calc R . .
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
P1 C8 1.8059(18) . ?
P1 C1 1.8116(19) . ?
P1 C21 1.8135(18) . ?
P1 S1 1.9497(9) . ?
C1 C2 1.346(3) . ?
C1 C15 1.479(2) . ?
C2 C7 1.493(3) . ?
C2 C3 1.506(3) . ?
C3 C4 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.502(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.500(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.508(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.345(3) . ?
C8 C9 1.480(2) . ?
C9 C14 1.379(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.386(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.382(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659968
