#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012694.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_2012694
loop_
_publ_author_name
'Damodharan, Lakshminarasimhan'
'Shamaladevi, Nagarajarao'
'Pattabhi, Vasantha'
'Behera, Manoranjan'
'Kotha, Sambasivarao'
_publ_section_title
;
6-Acetylamino-6,7-dihydro-5H-dibenzo[a,c]cycloheptene-6-carboxylic
acid ethyl ester
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o266
_journal_page_last               o267
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H21 N O3'
_chemical_formula_moiety         'C20 H21 N O3'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_chemical_name_common            'C20 H21 N O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.837(2)
_cell_length_b                   24.074(9)
_cell_length_c                   9.543(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1755.2(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.224
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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_database_code               2012694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.0342(7) 0.2792(2) 0.2297(5) 0.1071(16) Uani d . 1 . . C
H1A -0.0641 0.2791 0.1490 0.161 Uiso calc R 1 . . H
H1B 0.0629 0.2418 0.2604 0.161 Uiso calc R 1 . . H
H1C 0.1328 0.2961 0.2022 0.161 Uiso calc R 1 . . H
C2 -0.0099(6) 0.31073(18) 0.3473(4) 0.0854(12) Uani d . 1 . . C
H2A -0.0400 0.3485 0.3157 0.103 Uiso calc R 1 . . H
H2B -0.1114 0.2941 0.3732 0.103 Uiso calc R 1 . . H
O3 0.1349(3) 0.31184(10) 0.4732(3) 0.0763(7) Uani d . 1 . . O
C4 0.2659(5) 0.34668(12) 0.4701(3) 0.0649(9) Uani d . 1 . . C
O5 0.2660(4) 0.37839(10) 0.3734(3) 0.0898(9) Uani d . 1 . . O
C6 0.4073(4) 0.34408(11) 0.6100(3) 0.0559(8) Uani d . 1 . . C
C7 0.3318(5) 0.37216(12) 0.7286(3) 0.0588(8) Uani d . 1 . . C
H7A 0.2139 0.3585 0.7222 0.071 Uiso calc R 1 . . H
H7B 0.4019 0.3613 0.8216 0.071 Uiso calc R 1 . . H
C8 0.3268(5) 0.43492(12) 0.7200(3) 0.0588(8) Uani d . 1 . . C
C9 0.1709(5) 0.46296(14) 0.6760(4) 0.0681(9) Uani d . 1 . . C
H9 0.0673 0.4429 0.6497 0.082 Uiso calc R 1 . . H
C10 0.1654(6) 0.52047(16) 0.6702(4) 0.0794(11) Uani d . 1 . . C
H10 0.0591 0.5389 0.6408 0.095 Uiso calc R 1 . . H
C11 0.3183(6) 0.54984(14) 0.7084(4) 0.0809(11) Uani d . 1 . . C
H11 0.3160 0.5884 0.7032 0.097 Uiso calc R 1 . . H
C12 0.4741(6) 0.52298(15) 0.7540(4) 0.0771(11) Uani d . 1 . . C
H12 0.5765 0.5436 0.7809 0.093 Uiso calc R 1 . . H
C13 0.4827(5) 0.46519(13) 0.7611(3) 0.0649(9) Uani d . 1 . . C
C14 0.6512(5) 0.43511(14) 0.8114(3) 0.0655(9) Uani d . 1 . . C
C15 0.7659(6) 0.45047(17) 0.9383(4) 0.0828(11) Uani d . 1 . . C
H15 0.7396 0.4808 0.9902 0.099 Uiso calc R 1 . . H
C16 0.9189(6) 0.4210(2) 0.9882(5) 0.1008(15) Uani d . 1 . . C
H16 0.9945 0.4311 1.0741 0.121 Uiso calc R 1 . . H
C17 0.9584(6) 0.3767(3) 0.9101(5) 0.1005(15) Uani d . 1 . . C
H17 1.0609 0.3566 0.9433 0.121 Uiso calc R 1 . . H
C18 0.8454(5) 0.36200(18) 0.7817(4) 0.0827(11) Uani d . 1 . . C
H18 0.8742 0.3322 0.7293 0.099 Uiso calc R 1 . . H
C19 0.6924(5) 0.39033(14) 0.7304(4) 0.0638(8) Uani d . 1 . . C
C20 0.5712(5) 0.37480(14) 0.5902(3) 0.0642(9) Uani d . 1 . . C
H20A 0.6340 0.3514 0.5358 0.077 Uiso calc R 1 . . H
H20B 0.5361 0.4083 0.5347 0.077 Uiso calc R 1 . . H
N21 0.4457(4) 0.28618(9) 0.6532(3) 0.0562(7) Uani d . 1 . . N
H21 0.4491 0.2771 0.7409 0.067 Uiso calc R 1 . . H
C22 0.4756(4) 0.24690(13) 0.5636(3) 0.0603(8) Uani d . 1 . . C
O23 0.4738(4) 0.25799(9) 0.4360(2) 0.0772(8) Uani d . 1 . . O
C24 0.5110(5) 0.18948(13) 0.6230(4) 0.0716(10) Uani d . 1 . . C
H24A 0.5037 0.1892 0.7221 0.107 Uiso calc R 1 . . H
H24B 0.6260 0.1781 0.6155 0.107 Uiso calc R 1 . . H
H24C 0.4258 0.1643 0.5694 0.107 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.113(4) 0.104(3) 0.090(3) -0.006(3) -0.007(3) -0.021(3)
C2 0.079(2) 0.092(3) 0.072(3) 0.006(2) -0.0121(19) -0.005(2)
O3 0.0830(17) 0.0788(15) 0.0571(15) -0.0112(13) -0.0059(12) 0.0090(11)
C4 0.092(2) 0.0485(15) 0.0475(18) -0.0008(16) 0.0006(16) 0.0014(13)
O5 0.133(2) 0.0707(15) 0.0520(14) -0.0151(15) -0.0085(14) 0.0189(12)
C6 0.078(2) 0.0504(15) 0.0366(16) -0.0041(14) 0.0079(13) 0.0005(12)
C7 0.078(2) 0.0533(15) 0.0445(17) -0.0041(15) 0.0112(14) 0.0003(13)
C8 0.080(2) 0.0530(16) 0.0407(16) -0.0033(15) 0.0085(14) -0.0010(12)
C9 0.084(2) 0.066(2) 0.0497(19) 0.0014(17) 0.0070(16) -0.0010(14)
C10 0.111(3) 0.067(2) 0.054(2) 0.019(2) 0.0058(19) 0.0044(16)
C11 0.124(3) 0.0502(17) 0.067(2) 0.003(2) 0.017(2) 0.0025(15)
C12 0.109(3) 0.0605(19) 0.062(2) -0.018(2) 0.018(2) -0.0051(16)
C13 0.092(2) 0.0594(17) 0.0435(18) -0.0079(17) 0.0158(16) -0.0030(13)
C14 0.076(2) 0.070(2) 0.0487(19) -0.0156(16) 0.0098(15) -0.0021(15)
C15 0.092(3) 0.096(3) 0.056(2) -0.020(2) 0.0064(19) -0.0113(19)
C16 0.081(3) 0.151(4) 0.063(3) -0.014(3) 0.001(2) -0.002(3)
C17 0.071(3) 0.149(4) 0.076(3) 0.009(3) 0.007(2) 0.011(3)
C18 0.084(3) 0.102(3) 0.064(2) -0.002(2) 0.022(2) -0.001(2)
C19 0.071(2) 0.071(2) 0.0499(19) -0.0112(16) 0.0137(15) 0.0022(15)
C20 0.088(2) 0.0616(17) 0.0451(18) -0.0061(16) 0.0181(16) 0.0009(14)
N21 0.0837(18) 0.0496(13) 0.0328(13) -0.0017(12) 0.0074(11) 0.0007(9)
C22 0.073(2) 0.0610(17) 0.0413(19) -0.0011(15) 0.0017(14) -0.0006(13)
O23 0.126(2) 0.0673(14) 0.0379(14) 0.0049(13) 0.0179(12) 0.0022(10)
C24 0.102(3) 0.0578(18) 0.051(2) 0.0161(17) 0.0069(17) 0.0008(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.459(6) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 O3 . 1.458(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
O3 C4 . 1.331(4) ?
C4 O5 . 1.198(4) ?
C4 C6 . 1.534(4) ?
C6 N21 . 1.466(4) ?
C6 C20 . 1.530(5) ?
C6 C7 . 1.545(4) ?
C7 C8 . 1.513(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.376(5) ?
C8 C13 . 1.401(5) ?
C9 C10 . 1.386(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.369(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.364(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.394(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.489(5) ?
C14 C15 . 1.388(5) ?
C14 C19 . 1.405(5) ?
C15 C16 . 1.383(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.375(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.372(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.505(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
N21 C22 . 1.330(4) ?
N21 H21 . 0.8600 ?
C22 O23 . 1.244(4) ?
C22 C24 . 1.496(4) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?