#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100834.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_8100834
loop_
_publ_author_name
'Tinant, Bernard'
'Declercq, Jean-Paul'
'Cérésiat, Marcel'
'Marchand-Brynaert, Jacqueline'
_publ_section_title
;
Crystal structure of (6R,7S)-N-benzhydryl-6-hydroxy-7-methyl-2-tert-
butyl-4,5,6,7-tetrahydro-4-aza-oxepin-5-one, C₂₃H₂₇NO₃
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              53
_journal_page_last               54
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C23 H27 N O3'
_chemical_formula_weight         365.46
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.153(6)
_cell_length_b                   9.754(3)
_cell_length_c                   13.682(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2060.9(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.178
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               8100834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.22846(13) 0.3956(2) 0.8321(2) 0.0583(6) Uani 1 d . .
C2 C 0.2849(2) 0.2912(3) 0.8933(2) 0.0424(7) Uani 1 d . .
C3 C 0.2911(2) 0.1827(3) 0.8401(2) 0.0440(7) Uani 1 d . .
N4 N 0.23617(14) 0.1546(3) 0.7215(2) 0.0437(6) Uani 1 d . .
C5 C 0.1494(2) 0.1746(3) 0.6643(3) 0.0502(8) Uani 1 d . .
C6 C 0.1129(2) 0.2222(4) 0.7358(3) 0.0565(9) Uani 1 d . .
C7 C 0.1358(2) 0.3732(4) 0.7703(3) 0.0546(9) Uani 1 d . .
C8 C 0.3434(2) 0.3222(3) 1.0203(2) 0.0471(7) Uani 1 d . .
C9 C 0.2891(3) 0.3403(7) 1.0741(4) 0.0870(14) Uani 1 d . .
C10 C 0.3914(3) 0.4560(5) 1.0340(3) 0.0705(11) Uani 1 d . .
C11 C 0.4112(3) 0.2107(5) 1.0815(3) 0.0785(13) Uani 1 d . .
C12 C 0.2747(2) 0.0908(3) 0.6599(3) 0.0453(7) Uani 1 d . .
C13 C 0.3287(2) 0.1907(4) 0.6380(2) 0.0463(7) Uani 1 d . .
C14 C 0.3378(2) 0.3286(4) 0.6665(3) 0.0535(8) Uani 1 d . .
C15 C 0.3879(3) 0.4140(4) 0.6444(3) 0.0648(10) Uani 1 d . .
C16 C 0.4293(3) 0.3636(4) 0.5918(3) 0.0668(11) Uani 1 d . .
C17 C 0.4201(3) 0.2282(5) 0.5621(4) 0.0733(12) Uani 1 d . .
C18 C 0.3697(2) 0.1422(4) 0.5832(3) 0.0616(9) Uani 1 d . .
C19 C 0.3219(2) -0.0399(3) 0.7208(2) 0.0441(7) Uani 1 d . .
C20 C 0.4102(2) -0.0468(4) 0.7938(3) 0.0553(8) Uani 1 d . .
C21 C 0.4505(3) -0.1673(5) 0.8495(4) 0.0704(11) Uani 1 d . .
C22 C 0.4030(3) -0.2832(5) 0.8324(4) 0.0773(12) Uani 1 d . .
C23 C 0.3165(4) -0.2785(5) 0.7628(5) 0.091(2) Uani 1 d . .
C24 C 0.2750(3) -0.1590(5) 0.7053(4) 0.0713(11) Uani 1 d . .
O25 O 0.10208(14) 0.1545(3) 0.5615(2) 0.0744(8) Uani 1 d . .
O26 O 0.0229(2) 0.2065(4) 0.6768(3) 0.0894(10) Uani 1 d . .
C27 C 0.0980(4) 0.4692(6) 0.6718(4) 0.0915(15) Uani 1 d . .
H3 H 0.3363(24) 0.1089(45) 0.8811(34) 0.081(2) Uiso 1 d . .
H6 H 0.1396(25) 0.1661(48) 0.8095(36) 0.081(2) Uiso 1 d . .
H7 H 0.1133(24) 0.3874(44) 0.8224(33) 0.081(2) Uiso 1 d . .
H9A H 0.3219(26) 0.3648(44) 1.1476(40) 0.081(2) Uiso 1 d . .
H9B H 0.2590(30) 0.2659(54) 1.0597(38) 0.081(2) Uiso 1 d . .
H9C H 0.2383(26) 0.4160(46) 1.0337(33) 0.081(2) Uiso 1 d . .
H10A H 0.4280(25) 0.4728(44) 1.1187(35) 0.081(2) Uiso 1 d . .
H10B H 0.3520(25) 0.5323(53) 0.9928(35) 0.081(2) Uiso 1 d . .
H10C H 0.4322(25) 0.4416(45) 0.9942(33) 0.081(2) Uiso 1 d . .
H11A H 0.4531(26) 0.2378(45) 1.1599(38) 0.081(2) Uiso 1 d . .
H11B H 0.4511(25) 0.2028(47) 1.0494(34) 0.081(2) Uiso 1 d . .
H11C H 0.3749(27) 0.1370(50) 1.0787(37) 0.081(2) Uiso 1 d . .
H12 H 0.2262(25) 0.0708(44) 0.5845(37) 0.081(2) Uiso 1 d . .
H14 H 0.3073(27) 0.3620(45) 0.6984(36) 0.081(2) Uiso 1 d . .
H15 H 0.3949(26) 0.5060(52) 0.6594(36) 0.081(2) Uiso 1 d . .
H16 H 0.4625(25) 0.4228(50) 0.5838(35) 0.081(2) Uiso 1 d . .
H17 H 0.4446(25) 0.1970(46) 0.5212(34) 0.081(2) Uiso 1 d . .
H18 H 0.3655(25) 0.0450(51) 0.5573(34) 0.081(2) Uiso 1 d . .
H20 H 0.4441(25) 0.0368(51) 0.8055(34) 0.081(2) Uiso 1 d . .
H21 H 0.5113(26) -0.1626(48) 0.8993(33) 0.081(2) Uiso 1 d . .
H22 H 0.4359(25) -0.3688(48) 0.8731(34) 0.081(2) Uiso 1 d . .
H23 H 0.2860(27) -0.3472(52) 0.7334(38) 0.081(2) Uiso 1 d . .
H24 H 0.2159(27) -0.1551(47) 0.6576(36) 0.081(2) Uiso 1 d . .
H26 H -0.0009(26) 0.1923(48) 0.6036(38) 0.081(2) Uiso 1 d . .
H27A H 0.1110(25) 0.5631(55) 0.6962(37) 0.081(2) Uiso 1 d . .
H27B H 0.0282(30) 0.4512(44) 0.6353(34) 0.081(2) Uiso 1 d . .
H27C H 0.1174(26) 0.4436(51) 0.6230(36) 0.081(2) Uiso 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
O1 C2 1.374(4) . yes
O1 C7 1.448(4) . yes
C2 C3 1.322(4) . yes
C2 C8 1.517(4) . yes
C3 N4 1.414(4) . yes
C3 H3 1.01(4) . ?
N4 C5 1.354(4) . yes
N4 C12 1.486(4) . yes
C5 O25 1.219(4) . yes
C5 C6 1.515(5) . yes
C6 O26 1.399(4) . yes
C6 C7 1.536(5) . yes
C6 H6 1.02(4) . ?
C7 C27 1.480(6) . yes
C7 H7 1.00(4) . ?
C8 C9 1.518(5) . yes
C8 C11 1.522(5) . yes
C8 C10 1.526(5) . yes
C9 H9A 0.89(5) . ?
C9 H9B 0.87(5) . ?
C9 H9C 1.08(4) . ?
C10 H10A 1.00(4) . ?
C10 H10B 0.98(5) . ?
C10 H10C 1.13(4) . ?
C11 H11A 0.97(4) . ?
C11 H11B 1.03(4) . ?
C11 H11C 0.96(5) . ?
C12 C19 1.517(5) . yes
C12 C13 1.520(4) . yes
C12 H12 0.96(4) . ?
C13 C14 1.386(5) . yes
C13 C18 1.388(4) . yes
C14 C15 1.380(5) . yes
C14 H14 0.93(4) . ?
C15 C16 1.375(6) . yes
C15 H15 0.91(5) . ?
C16 C17 1.366(6) . yes
C16 H16 0.88(5) . ?
C17 C18 1.379(6) . yes
C17 H17 0.93(4) . ?
C18 H18 1.00(5) . ?
C19 C20 1.374(4) . yes
C19 C24 1.389(5) . yes
C20 C21 1.382(5) . yes
C20 H20 0.98(5) . ?
C21 C22 1.365(7) . yes
C21 H21 0.95(4) . ?
C22 C23 1.342(7) . yes
C22 H22 1.01(5) . ?
C23 C24 1.387(7) . yes
C23 H23 0.83(5) . ?
C24 H24 0.92(4) . ?
O26 H26 0.87(4) . ?
C27 H27A 0.96(5) . ?
C27 H27B 1.10(4) . ?
C27 H27C 0.94(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17241196
