#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020415.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_4020415
loop_
_publ_author_name
'Valentyn Rudzevich'
'Dieter Schollmeyer'
'Damien Braekers'
'Jean F. Desreux'
'Romain Diss'
'Georges Wipff'
'Volker Böhmer'
_publ_section_title
;
Carbamoylmethylphosphinoxide (CMPO) Derivatives Besed on the Triphenylmethyl
Skeleton. Synthesis and Extraction Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6027
_journal_page_last               6033
_journal_paper_doi               10.1021/jo050717a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H25 N3 O9'
_chemical_formula_weight         547.51
_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                90.00
_cell_angle_beta                 95.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4354(5)
_cell_length_b                   12.1584(3)
_cell_length_c                   17.9173(8)
_cell_measurement_temperature    295(2)
_cell_volume                     2694.54(18)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.350
_refine_ls_wR_factor_obs         0.1512
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020415
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
C1 C 0.75353(12) 0.22229(13) 0.04985(9) 0.0384(4) Uani 1 1 d . . .
H1 H 0.7736 0.1517 0.0737 0.052(5) Uiso 1 1 calc R . .
C2 C 0.85190(12) 0.29627(13) 0.06634(9) 0.0375(4) Uani 1 1 d . . .
C3 C 0.84541(13) 0.40916(14) 0.06905(10) 0.0413(4) Uani 1 1 d . . .
H3 H 0.7788 0.4440 0.0602 0.045(5) Uiso 1 1 calc R . .
C4 C 0.93924(15) 0.47087(14) 0.08520(10) 0.0456(4) Uani 1 1 d . . .
C5 C 1.03941(15) 0.42240(16) 0.09911(11) 0.0523(5) Uani 1 1 d . . .
H5 H 1.1009 0.4653 0.1102 0.064(6) Uiso 1 1 calc R . .
C6 C 1.04720(14) 0.30982(16) 0.09631(11) 0.0524(5) Uani 1 1 d . . .
H6 H 1.1144 0.2760 0.1050 0.062(6) Uiso 1 1 calc R . .
C7 C 0.95418(13) 0.24614(14) 0.08035(10) 0.0425(4) Uani 1 1 d . . .
N8 N 0.93080(14) 0.59000(14) 0.08786(10) 0.0580(4) Uani 1 1 d . . .
O9 O 1.01151(15) 0.64349(14) 0.10767(15) 0.1009(7) Uani 1 1 d . . .
O10 O 0.84355(13) 0.63286(12) 0.06960(11) 0.0761(5) Uani 1 1 d . . .
O11 O 0.95332(10) 0.13533(10) 0.07739(8) 0.0530(4) Uani 1 1 d . . .
C12 C 1.05067(16) 0.07462(18) 0.09892(14) 0.0615(5) Uani 1 1 d . . .
H12A H 1.0979 0.0894 0.0559 0.073(5) Uiso 1 1 d R . .
H12B H 1.0821 0.1071 0.1501 0.073(5) Uiso 1 1 d R . .
C13 C 1.0209(2) -0.04375(19) 0.10267(15) 0.0690(6) Uani 1 1 d . . .
H13 H 1.0776 -0.0940 0.1068 0.115(11) Uiso 1 1 calc R . .
C14 C 0.9246(2) -0.0836(2) 0.10081(18) 0.0848(8) Uani 1 1 d . . .
H14A H 0.8569 -0.0312 0.0824 0.121(8) Uiso 1 1 d R . .
H14B H 0.9136 -0.1676 0.0989 0.121(8) Uiso 1 1 d R . .
C15 C 0.65644(13) 0.26278(14) 0.08718(10) 0.0414(4) Uani 1 1 d . . .
C16 C 0.57115(13) 0.31827(14) 0.04939(11) 0.0444(4) Uani 1 1 d . . .
H16 H 0.5707 0.3332 -0.0015 0.045(5) Uiso 1 1 calc R . .
C17 C 0.48520(15) 0.35203(17) 0.08835(13) 0.0555(5) Uani 1 1 d . . .
C18 C 0.4812(2) 0.3291(2) 0.16242(15) 0.0723(6) Uani 1 1 d . . .
H18 H 0.4194 0.3620 0.1891 0.103(9) Uiso 1 1 d R . .
C19 C 0.5658(2) 0.2727(2) 0.20125(14) 0.0759(7) Uani 1 1 d . . .
H19 H 0.5638 0.2560 0.2517 0.077(7) Uiso 1 1 calc R . .
C20 C 0.65421(17) 0.24108(17) 0.16415(11) 0.0552(5) Uani 1 1 d . . .
N21 N 0.39732(14) 0.41426(17) 0.04744(15) 0.0713(6) Uani 1 1 d . . .
O22 O 0.32801(19) 0.4523(2) 0.08287(15) 0.1322(10) Uani 1 1 d . . .
O23 O 0.39853(13) 0.42900(15) -0.01946(12) 0.0796(5) Uani 1 1 d . . .
O24 O 0.74278(13) 0.18907(15) 0.19733(8) 0.0722(5) Uani 1 1 d . . .
C25 C 0.7426(3) 0.1536(3) 0.27389(15) 0.0938(9) Uani 1 1 d . . .
H25A H 0.6838 0.0866 0.2681 0.128(9) Uiso 1 1 d R . .
H25B H 0.7375 0.2363 0.3043 0.128(9) Uiso 1 1 d R . .
C26 C 0.8472(4) 0.1064(4) 0.2999(2) 0.1188(13) Uani 1 1 d . . .
H26 H 0.8474 0.0593 0.3408 0.26(3) Uiso 1 1 calc R . .
C27 C 0.9342(5) 0.1194(4) 0.2762(3) 0.1447(19) Uani 1 1 d . . .
H27A H 0.9401 0.1654 0.2354 0.162(13) Uiso 1 1 calc R . .
H27B H 0.9949 0.0833 0.2988 0.162(13) Uiso 1 1 calc R . .
C28 C 0.72892(12) 0.19735(14) -0.03328(10) 0.0407(4) Uani 1 1 d . . .
C29 C 0.74915(13) 0.26997(14) -0.08932(10) 0.0417(4) Uani 1 1 d . . .
H29 H 0.7741 0.3444 -0.0755 0.046(5) Uiso 1 1 d R . .
C30 C 0.73210(14) 0.23759(16) -0.16391(10) 0.0492(4) Uani 1 1 d . . .
C31 C 0.69648(18) 0.13413(19) -0.18441(13) 0.0616(5) Uani 1 1 d . . .
H31 H 0.6907 0.1062 -0.2377 0.077(7) Uiso 1 1 d R . .
C32 C 0.67337(19) 0.06113(19) -0.12945(14) 0.0655(6) Uani 1 1 d . . .
H32 H 0.6546 -0.0208 -0.1411 0.079(7) Uiso 1 1 d R . .
C33 C 0.68740(15) 0.09266(15) -0.05422(12) 0.0516(4) Uani 1 1 d . . .
N34 N 0.75525(14) 0.31597(17) -0.22195(9) 0.0590(4) Uani 1 1 d . . .
O35 O 0.75904(16) 0.28216(17) -0.28601(9) 0.0831(5) Uani 1 1 d . . .
O36 O 0.7683(2) 0.41166(16) -0.20513(10) 0.0942(6) Uani 1 1 d . . .
O37 O 0.66466(13) 0.02848(11) 0.00381(9) 0.0665(4) Uani 1 1 d . . .
C38 C 0.6325(2) -0.08313(18) -0.00894(17) 0.0775(7) Uani 1 1 d . . .
H38A H 0.5641 -0.0853 -0.0477 0.101(7) Uiso 1 1 d R . .
H38B H 0.6984 -0.1287 -0.0321 0.101(7) Uiso 1 1 d R . .
C39 C 0.6143(2) -0.1323(2) 0.0643(2) 0.0880(9) Uani 1 1 d . . .
H39 H 0.6061 -0.2149 0.0635 0.126(12) Uiso 1 1 d R . .
C40 C 0.6206(3) -0.0833(3) 0.1283(2) 0.1003(10) Uani 1 1 d . . .
H40A H 0.6316 0.0000 0.1313 0.114(8) Uiso 1 1 d R . .
H40B H 0.6008 -0.1269 0.1745 0.114(8) Uiso 1 1 d 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
C1 C28 1.520(2) . ?
C1 C15 1.521(2) . ?
C1 C2 1.523(2) . ?
C2 C3 1.376(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.377(3) . ?
C4 N8 1.453(2) . ?
C5 C6 1.373(3) . ?
C6 C7 1.397(2) . ?
C7 O11 1.348(2) . ?
N8 O10 1.218(2) . ?
N8 O9 1.218(2) . ?
O11 C12 1.436(2) . ?
C12 C13 1.489(3) . ?
C13 C14 1.289(4) . ?
C15 C16 1.375(2) . ?
C15 C20 1.407(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.362(3) . ?
C17 N21 1.462(3) . ?
C18 C19 1.381(4) . ?
C19 C20 1.396(3) . ?
C20 O24 1.353(3) . ?
N21 O22 1.213(3) . ?
N21 O23 1.214(3) . ?
O24 C25 1.438(3) . ?
C25 C26 1.453(5) . ?
C26 C27 1.213(6) . ?
C28 C29 1.380(3) . ?
C28 C33 1.410(2) . ?
C29 C30 1.388(3) . ?
C30 C31 1.371(3) . ?
C30 N34 1.461(3) . ?
C31 C32 1.378(3) . ?
C32 C33 1.395(3) . ?
C33 O37 1.353(3) . ?
N34 O36 1.208(3) . ?
N34 O35 1.225(2) . ?
O37 C38 1.426(2) . ?
C38 C39 1.481(4) . ?
C39 C40 1.287(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21154881
