#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051125.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_7051125
loop_
_publ_author_name
'Andrews, C. D.'
'Burrows, A. D.'
'Lynam, J. M.'
'Mahon, M.'
'Palmer, M. T.'
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              824
_journal_page_last               826
_journal_paper_doi               10.1039/b102193l
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C18 H16 N O P'
_chemical_formula_weight         293.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.501(3)
_cell_length_b                   16.156(3)
_cell_length_c                   11.009(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1556.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.252
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7051125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14522(5) 0.01228(3) 0.85452(4) 0.04407(15) Uani 1 1 d . . .
N1 N 0.01554(15) 0.08779(8) 0.75842(14) 0.0469(3) Uani 1 1 d . . .
O1 O 0.27174(18) 0.16795(9) 0.94411(15) 0.0749(4) Uani 1 1 d . . .
C1 C 0.03586(17) -0.08056(10) 0.77915(15) 0.0428(4) Uani 1 1 d . . .
C2 C -0.0615(2) -0.11137(12) 0.83571(19) 0.0580(5) Uani 1 1 d . . .
H2 H -0.0705 -0.0835 0.9062 0.070 Uiso 1 1 calc R . .
C3 C -0.1443(3) -0.18239(14) 0.7887(2) 0.0717(6) Uani 1 1 d . . .
H3 H -0.2111 -0.2014 0.8258 0.086 Uiso 1 1 calc R . .
C4 C -0.1286(3) -0.22523(13) 0.6875(2) 0.0709(6) Uani 1 1 d . . .
H4 H -0.1823 -0.2742 0.6577 0.085 Uiso 1 1 calc R . .
C5 C -0.0331(2) -0.19582(12) 0.6297(2) 0.0649(5) Uani 1 1 d . . .
H5 H -0.0235 -0.2245 0.5601 0.078 Uiso 1 1 calc R . .
C6 C 0.0480(2) -0.12380(11) 0.67529(18) 0.0534(4) Uani 1 1 d . . .
H6 H 0.1117 -0.1040 0.6357 0.064 Uiso 1 1 calc R . .
C7 C 0.28456(18) 0.01277(10) 0.77874(16) 0.0433(4) Uani 1 1 d . . .
C8 C 0.4131(2) -0.03611(13) 0.8375(2) 0.0600(5) Uani 1 1 d . . .
H8 H 0.4247 -0.0666 0.9125 0.072 Uiso 1 1 calc R . .
C9 C 0.5236(2) -0.04002(16) 0.7863(2) 0.0753(6) Uani 1 1 d . . .
H9 H 0.6088 -0.0736 0.8257 0.090 Uiso 1 1 calc R . .
C10 C 0.5081(3) 0.00568(16) 0.6772(3) 0.0789(7) Uani 1 1 d . . .
H10 H 0.5833 0.0033 0.6428 0.095 Uiso 1 1 calc R . .
C11 C 0.3822(3) 0.05498(13) 0.6182(2) 0.0673(5) Uani 1 1 d . . .
H11 H 0.3723 0.0860 0.5442 0.081 Uiso 1 1 calc R . .
C12 C 0.2700(2) 0.05858(11) 0.66849(17) 0.0533(4) Uani 1 1 d . . .
H12 H 0.1846 0.0919 0.6281 0.064 Uiso 1 1 calc R . .
C13 C -0.1199(2) 0.07386(13) 0.65493(18) 0.0567(5) Uani 1 1 d . . .
H13 H -0.1550 0.0224 0.6176 0.068 Uiso 1 1 calc R . .
C14 C -0.1956(3) 0.14654(14) 0.6147(2) 0.0711(6) Uani 1 1 d . . .
H14 H -0.2904 0.1537 0.5461 0.085 Uiso 1 1 calc R . .
C15 C -0.1054(3) 0.20776(13) 0.6951(2) 0.0722(6) Uani 1 1 d . . .
H15 H -0.1293 0.2638 0.6899 0.087 Uiso 1 1 calc R . .
C16 C 0.0257(2) 0.17217(11) 0.78404(18) 0.0539(4) Uani 1 1 d . . .
C17 C 0.1590(3) 0.20911(12) 0.8833(2) 0.0631(5) Uani 1 1 d . . .
C18 C 0.1548(3) 0.30023(13) 0.9095(3) 0.0958(8) Uani 1 1 d . . .
H18A H 0.2495 0.3165 0.9783 0.144 Uiso 1 1 calc R . .
H18B H 0.0720 0.3117 0.9364 0.144 Uiso 1 1 calc R . .
H18C H 0.1403 0.3307 0.8307 0.144 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 N1 1.7637(14) . ?
P1 C7 1.8190(18) . ?
P1 C1 1.8293(17) . ?
N1 C13 1.365(2) . ?
N1 C16 1.388(2) . ?
O1 C17 1.216(2) . ?
C1 C6 1.382(2) . ?
C1 C2 1.393(2) . ?
C2 C3 1.373(3) . ?
C3 C4 1.369(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.378(3) . ?
C7 C12 1.382(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.373(3) . ?
C9 C10 1.369(4) . ?
C10 C11 1.372(3) . ?
C11 C12 1.379(3) . ?
C13 C14 1.358(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.441(3) . ?
C17 C18 1.504(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9099566
