#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201982 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101040.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_4101040
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056474l
_journal_year                    2006
_chemical_formula_sum            'C25 H25 N O3'
_chemical_formula_weight         387.46
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                92.264(2)
_cell_angle_beta                 92.001(2)
_cell_angle_gamma                90.067(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9391(3)
_cell_length_b                   8.0487(4)
_cell_length_c                   22.2075(16)
_cell_measurement_temperature    153(2)
_cell_volume                     1060.08(11)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.214
_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               4101040
loop_
_symmetry_equiv_pos_as_xyz
'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 0.1144(9) 0.5723(7) 0.2244(3) 0.0308(16) Uani 1 1 d . . .
C2 C 0.0319(9) 0.5444(7) 0.2803(3) 0.0276(16) Uani 1 1 d . . .
H2 H -0.1040 0.4830 0.2827 0.033 Uiso 1 1 calc R . .
C3 C 0.1421(10) 0.6039(7) 0.3340(3) 0.0322(17) Uani 1 1 d . . .
C4 C 0.0602(11) 0.5714(8) 0.3919(3) 0.0393(18) Uani 1 1 d . . .
H4 H -0.0750 0.5097 0.3952 0.047 Uiso 1 1 calc R . .
C5 C 0.1767(12) 0.6293(8) 0.4431(3) 0.048(2) Uani 1 1 d . . .
H5 H 0.1220 0.6081 0.4818 0.057 Uiso 1 1 calc R . .
C6 C 0.3802(12) 0.7215(8) 0.4380(4) 0.0453(19) Uani 1 1 d . . .
H6 H 0.4612 0.7605 0.4734 0.054 Uiso 1 1 calc R . .
C7 C 0.4578(11) 0.7535(8) 0.3838(3) 0.0417(18) Uani 1 1 d . . .
H7 H 0.5939 0.8148 0.3816 0.050 Uiso 1 1 calc R . .
C8 C 0.3455(10) 0.6999(8) 0.3306(3) 0.0371(17) Uani 1 1 d . . .
C9 C 0.4230(10) 0.7296(8) 0.2725(3) 0.0388(17) Uani 1 1 d . . .
H9 H 0.5576 0.7920 0.2691 0.047 Uiso 1 1 calc R . .
C10 C 0.3118(10) 0.6721(7) 0.2216(3) 0.0351(17) Uani 1 1 d . . .
H10 H 0.3662 0.6987 0.1834 0.042 Uiso 1 1 calc R . .
C11 C 0.0050(9) 0.4982(7) 0.1671(3) 0.0331(16) Uani 1 1 d . . .
H11 H -0.1159 0.4198 0.1783 0.040 Uiso 1 1 calc R . .
C12 C -0.1015(10) 0.6283(8) 0.1265(3) 0.0445(19) Uani 1 1 d . . .
H12A H 0.0150 0.7054 0.1146 0.067 Uiso 1 1 calc R . .
H12B H -0.2168 0.6901 0.1486 0.067 Uiso 1 1 calc R . .
H12C H -0.1711 0.5726 0.0905 0.067 Uiso 1 1 calc R . .
N13 N 0.1784(8) 0.4020(6) 0.1353(2) 0.0351(14) Uani 1 1 d . . .
H13 H 0.3151 0.4446 0.1372 0.042 Uiso 1 1 calc R . .
C14 C 0.1537(10) 0.2594(8) 0.1042(3) 0.0329(17) Uani 1 1 d . . .
O15 O -0.0312(7) 0.1854(5) 0.0937(2) 0.0446(13) Uani 1 1 d . . .
C16 C 0.3686(9) 0.1849(7) 0.0808(3) 0.0298(16) Uani 1 1 d . . .
O17 O 0.5477(6) 0.2897(5) 0.1012(2) 0.0390(12) Uani 1 1 d . . .
H17 H 0.6816 0.2572 0.0988 0.047 Uiso 1 1 d R . .
C18 C 0.3985(10) 0.0106(7) 0.1041(3) 0.0429(19) Uani 1 1 d . . .
H18A H 0.5380 -0.0377 0.0889 0.064 Uiso 1 1 calc R . .
H18B H 0.2702 -0.0590 0.0900 0.064 Uiso 1 1 calc R . .
H18C H 0.4066 0.0163 0.1482 0.064 Uiso 1 1 calc R . .
C19 C 0.3534(10) 0.1802(7) 0.0094(3) 0.0337(17) Uani 1 1 d . . .
O20 O 0.4592(7) 0.0398(5) -0.0183(2) 0.0422(12) Uani 1 1 d . . .
C21 C 0.3918(11) 0.3419(8) -0.0173(3) 0.0396(18) Uani 1 1 d . . .
C22 C 0.2254(10) 0.4644(8) -0.0178(3) 0.0349(17) Uani 1 1 d . . .
H22 H 0.0846 0.4411 -0.0009 0.042 Uiso 1 1 calc R . .
C23 C 0.2566(12) 0.6159(9) -0.0414(3) 0.051(2) Uani 1 1 d . . .
H23 H 0.1432 0.6988 -0.0388 0.062 Uiso 1 1 calc R . .
C24 C 0.4618(13) 0.6479(9) -0.0702(4) 0.056(2) Uani 1 1 d . . .
H24 H 0.4848 0.7509 -0.0885 0.067 Uiso 1 1 calc R . .
C25 C 0.6236(12) 0.5300(10) -0.0710(4) 0.055(2) Uani 1 1 d . . .
H25 H 0.7619 0.5520 -0.0894 0.066 Uiso 1 1 calc R . .
C26 C 0.5917(11) 0.3758(9) -0.0453(3) 0.0472(19) Uani 1 1 d . . .
H26 H 0.7069 0.2942 -0.0470 0.057 Uiso 1 1 calc R . .
C27 C 0.2140(11) 0.0525(8) -0.0239(3) 0.0433(19) Uani 1 1 d . . .
H27 H 0.1279 -0.0234 0.0016 0.052 Uiso 1 1 calc R . .
C28 C 0.1202(12) 0.0751(8) -0.0833(3) 0.0479(19) Uani 1 1 d . . .
H28 H 0.2007 0.1406 -0.1100 0.057 Uiso 1 1 calc R . .
C29 C -0.0767(12) 0.0074(9) -0.1025(4) 0.059(2) Uani 1 1 d . . .
H29A H -0.1596 -0.0585 -0.0764 0.070 Uiso 1 1 calc R . .
H29B H -0.1335 0.0252 -0.1422 0.070 Uiso 1 1 calc R . .
C1A C 0.8876(9) 1.0967(7) 0.4659(3) 0.0340(17) Uani 1 1 d . . .
C2A C 0.9641(9) 1.0558(7) 0.4114(3) 0.0312(16) Uani 1 1 d . . .
H2A H 1.0965 0.9900 0.4091 0.037 Uiso 1 1 calc R . .
C3A C 0.8575(10) 1.1054(7) 0.3568(3) 0.0309(16) Uani 1 1 d . . .
C4A C 0.9354(11) 1.0634(8) 0.2994(3) 0.0393(18) Uani 1 1 d . . .
H4A H 1.0718 1.0029 0.2958 0.047 Uiso 1 1 calc R . .
C5A C 0.8192(11) 1.1077(8) 0.2486(3) 0.0406(18) Uani 1 1 d . . .
H5A H 0.8737 1.0760 0.2101 0.049 Uiso 1 1 calc R . .
C6A C 0.6192(11) 1.2001(8) 0.2527(3) 0.0425(19) Uani 1 1 d . . .
H6A H 0.5396 1.2313 0.2171 0.051 Uiso 1 1 calc R . .
C7A C 0.5398(11) 1.2445(8) 0.3076(4) 0.0435(19) Uani 1 1 d . . .
H7A H 0.4043 1.3068 0.3099 0.052 Uiso 1 1 calc R . .
C8A C 0.6536(10) 1.2005(7) 0.3612(3) 0.0338(16) Uani 1 1 d . . .
C9A C 0.5761(10) 1.2455(8) 0.4197(3) 0.0401(18) Uani 1 1 d . . .
H9A H 0.4441 1.3111 0.4234 0.048 Uiso 1 1 calc R . .
C10A C 0.6875(10) 1.1963(7) 0.4700(3) 0.0381(17) Uani 1 1 d . . .
H10A H 0.6330 1.2278 0.5085 0.046 Uiso 1 1 calc R . .
C11A C 0.9976(10) 1.0349(8) 0.5242(3) 0.0362(17) Uani 1 1 d . . .
H11A H 1.1187 0.9542 0.5132 0.043 Uiso 1 1 calc R . .
C12A C 1.1024(10) 1.1726(8) 0.5638(3) 0.0427(18) Uani 1 1 d . . .
H12D H 0.9854 1.2513 0.5762 0.064 Uiso 1 1 calc R . .
H12E H 1.2157 1.2306 0.5413 0.064 Uiso 1 1 calc R . .
H12F H 1.1744 1.1255 0.5996 0.064 Uiso 1 1 calc R . .
N13A N 0.8222(8) 0.9444(6) 0.5562(2) 0.0356(13) Uani 1 1 d . . .
H13A H 0.6858 0.9869 0.5551 0.043 Uiso 1 1 calc R . .
C14A C 0.8499(10) 0.8066(8) 0.5862(3) 0.0315(16) Uani 1 1 d . . .
O15A O 1.0319(7) 0.7340(5) 0.5953(2) 0.0431(12) Uani 1 1 d . . .
C16A C 0.6360(9) 0.7372(7) 0.6116(3) 0.0313(16) Uani 1 1 d . . .
O17A O 0.4571(6) 0.8420(5) 0.5932(2) 0.0380(12) Uani 1 1 d . . .
H17A H 0.3232 0.8087 0.5940 0.057 Uiso 1 1 d R . .
C18A C 0.5977(10) 0.5604(8) 0.5874(3) 0.0440(19) Uani 1 1 d . . .
H18D H 0.4474 0.5231 0.5979 0.066 Uiso 1 1 calc R . .
H18E H 0.7118 0.4875 0.6052 0.066 Uiso 1 1 calc R . .
H18F H 0.6091 0.5563 0.5434 0.066 Uiso 1 1 calc R . .
C19A C 0.6573(9) 0.7454(7) 0.6817(3) 0.0325(17) Uani 1 1 d . . .
O20A O 0.5491(7) 0.6110(5) 0.7091(2) 0.0414(12) Uani 1 1 d . . .
C21A C 0.6298(11) 0.9115(8) 0.7103(3) 0.0393(18) Uani 1 1 d . . .
C22A C 0.4320(11) 0.9561(8) 0.7397(3) 0.0446(19) Uani 1 1 d . . .
H22A H 0.3142 0.8773 0.7427 0.054 Uiso 1 1 calc R . .
C23A C 0.4097(12) 1.1165(10) 0.7645(4) 0.054(2) Uani 1 1 d . . .
H23A H 0.2711 1.1485 0.7816 0.065 Uiso 1 1 calc R . .
C24A C 0.5813(12) 1.2284(9) 0.7649(3) 0.047(2) Uani 1 1 d . . .
H24A H 0.5656 1.3351 0.7841 0.057 Uiso 1 1 calc R . .
C25A C 0.7787(12) 1.1853(8) 0.7372(3) 0.047(2) Uani 1 1 d . . .
H25A H 0.8975 1.2641 0.7360 0.056 Uiso 1 1 calc R . .
C26A C 0.8035(11) 1.0281(8) 0.7112(3) 0.0392(18) Uani 1 1 d . . .
H26A H 0.9421 0.9988 0.6936 0.047 Uiso 1 1 calc R . .
C27A C 0.7931(10) 0.6173(8) 0.7130(3) 0.0370(17) Uani 1 1 d . . .
H27A H 0.8721 0.5353 0.6861 0.044 Uiso 1 1 calc R . .
C28A C 0.8982(11) 0.6484(8) 0.7733(3) 0.0431(18) Uani 1 1 d . . .
H28A H 0.8222 0.7159 0.8021 0.052 Uiso 1 1 calc R . .
C29A C 1.0976(12) 0.5840(9) 0.7882(3) 0.052(2) Uani 1 1 d . . .
H29C H 1.1750 0.5164 0.7597 0.062 Uiso 1 1 calc R . .
H29D H 1.1626 0.6056 0.8275 0.062 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
C1 C2 1.377(8) . ?
C1 C10 1.425(8) . ?
C1 C11 1.509(8) . ?
C2 C3 1.407(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(9) . ?
C3 C8 1.439(8) . ?
C4 C5 1.375(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.339(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(9) . ?
C9 C10 1.355(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N13 1.473(7) . ?
C11 C12 1.532(8) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N13 C14 1.321(7) . ?
N13 H13 0.8800 . ?
C14 O15 1.259(7) . ?
C14 C16 1.511(8) . ?
C16 O17 1.408(6) . ?
C16 C18 1.522(8) . ?
C16 C19 1.584(9) . ?
O17 H17 0.8400 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O20 1.423(7) . ?
C19 C21 1.473(9) . ?
C19 C27 1.478(9) . ?
O20 C27 1.461(7) . ?
C21 C26 1.390(9) . ?
C21 C22 1.397(8) . ?
C22 C23 1.361(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.352(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.432(9) . ?
C27 H27 1.0000 . ?
C28 C29 1.339(9) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C1A C2A 1.337(8) . ?
C1A C10A 1.437(8) . ?
C1A C11A 1.531(8) . ?
C2A C3A 1.419(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.402(9) . ?
C3A C8A 1.437(8) . ?
C4A C5A 1.362(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.406(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.358(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.405(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.428(9) . ?
C9A C10A 1.351(9) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A N13A 1.487(7) . ?
C11A C12A 1.507(9) . ?
C11A H11A 1.0000 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
N13A C14A 1.323(7) . ?
N13A H13A 0.8800 . ?
C14A O15A 1.243(6) . ?
C14A C16A 1.522(8) . ?
C16A O17A 1.417(6) . ?
C16A C18A 1.515(8) . ?
C16A C19A 1.555(9) . ?
O17A H17A 0.8400 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A O20A 1.425(7) . ?
C19A C21A 1.470(9) . ?
C19A C27A 1.488(8) . ?
O20A C27A 1.450(7) . ?
C21A C26A 1.394(9) . ?
C21A C22A 1.404(9) . ?
C22A C23A 1.392(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.358(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.381(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(9) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.470(9) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.330(8) . ?
C28A H28A 0.9500 . ?
C29A H29C 0.9500 . ?
C29A H29D 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659967
