#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101671.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_8101671
loop_
_publ_author_name
'Lovett, Dennis P.'
'Ciufoloni, Marco A.'
'Bavoux, C.'
'Perrin, M.'
_publ_section_title
;
Crystal structure of 9,9a-dihydro-8-methoxy-6-methyl-2-oxo-1H-
pyrrolo-(1,2-a)indole, C₁₃H₁₅O₂N
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              779
_journal_page_last               780
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.27
_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                90.0
_cell_angle_beta                 98.150(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.662(1)
_cell_length_b                   9.084(1)
_cell_length_c                   14.509(1)
_cell_measurement_temperature    293
_cell_volume                     1130.0(3)
_exptl_crystal_density_diffrn    1.277
_refine_ls_R_factor_obs          0.0488
_refine_ls_wR_factor_obs         0.1222
_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/n'
_cod_original_formula_sum        'C13 H15 O2 N1'
_cod_database_code               8101671
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
-X+0.5,+Y+0.5,-Z+0.5
+X+0.5,-Y+0.5,+Z+0.5
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
C1 C 0.4104(2) 0.5094(2) 0.70314(13) 0.0432(5) Uani 1 d . .
C2 C 0.5582(2) 0.4486(2) 0.71208(14) 0.0471(5) Uani 1 d . .
H2 H 0.6308(2) 0.4689(2) 0.76410(14) 0.057 Uiso 1 calc R .
C3 C 0.5963(2) 0.3570(2) 0.64241(14) 0.0485(5) Uani 1 d . .
C4 C 0.4872(2) 0.3257(2) 0.56511(14) 0.0483(5) Uani 1 d . .
H4 H 0.5130(2) 0.2629(2) 0.51906(14) 0.058 Uiso 1 calc R .
C5 C 0.3393(2) 0.3885(2) 0.55659(13) 0.0471(5) Uani 1 d . .
C6 C 0.3009(2) 0.4800(2) 0.62571(13) 0.0449(5) Uani 1 d . .
C7 C 0.1537(2) 0.5637(3) 0.63366(15) 0.0592(6) Uani 1 d . .
H7A H 0.0622(2) 0.5022(3) 0.61796(15) 0.071 Uiso 1 calc R .
H7B H 0.1443(2) 0.6501(3) 0.59404(15) 0.071 Uiso 1 calc R .
C8 C 0.1771(2) 0.6058(2) 0.73665(15) 0.0549(6) Uani 1 d . .
H8 H 0.1324(2) 0.7031(2) 0.74528(15) 0.066 Uiso 1 calc R .
C9 C 0.1207(3) 0.4943(2) 0.8028(2) 0.0628(6) Uani 1 d . .
H9A H 0.0194(3) 0.5221(2) 0.8184(2) 0.075 Uiso 1 calc R .
H9B H 0.1130(3) 0.3969(2) 0.7752(2) 0.075 Uiso 1 calc R .
C10 C 0.2419(3) 0.4974(3) 0.8876(2) 0.0638(6) Uani 1 d . .
C11 C 0.3815(3) 0.5793(3) 0.86359(15) 0.0599(6) Uani 1 d . .
H11A H 0.3957(3) 0.6707(3) 0.89830(15) 0.072 Uiso 1 calc R .
H11B H 0.4750(3) 0.5201(3) 0.87819(15) 0.072 Uiso 1 calc R .
N1 N 0.3502(2) 0.6086(2) 0.76393(12) 0.0495(5) Uani 1 d . .
C12 C 0.7586(3) 0.2920(4) 0.6487(2) 0.0669(7) Uani 1 d . .
H12A H 0.7706(105) 0.2185(127) 0.5811(82) 0.100 Uiso 0.32(4) d P 1
H12B H 0.7715(113) 0.2098(134) 0.7080(83) 0.100 Uiso 0.32(4) d P 1
H12C H 0.8431(115) 0.3738(115) 0.6597(89) 0.100 Uiso 0.32(4) d P 1
H12D H 0.8217(53) 0.2986(64) 0.7170(37) 0.100 Uiso 0.68(4) d P 2
H12E H 0.8060(56) 0.3350(61) 0.5997(39) 0.100 Uiso 0.68(4) d P 2
H12F H 0.7443(53) 0.1959(58) 0.6347(46) 0.100 Uiso 0.68(4) d P 2
O1 O 0.2233(2) 0.3652(2) 0.48377(10) 0.0631(5) Uani 1 d . .
O2 O 0.2313(3) 0.4446(2) 0.96273(14) 0.1007(7) Uani 1 d . .
C13 C 0.2574(3) 0.2740(3) 0.4097(2) 0.0713(7) Uani 1 d . .
H13A H 0.1669(3) 0.2666(3) 0.3634(2) 0.107 Uiso 1 calc R .
H13B H 0.2866(3) 0.1778(3) 0.4333(2) 0.107 Uiso 1 calc R .
H13C H 0.3419(3) 0.3161(3) 0.3823(2) 0.107 Uiso 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 1.383(3) . ?
C1 C6 1.390(3) . ?
C1 N1 1.412(2) . ?
C2 C3 1.385(3) . ?
C3 C4 1.390(3) . ?
C3 C12 1.516(3) . ?
C4 C5 1.391(3) . ?
C5 O1 1.367(2) . ?
C5 C6 1.379(3) . ?
C6 C7 1.503(3) . ?
C7 C8 1.528(3) . ?
C8 N1 1.495(3) . ?
C8 C9 1.524(3) . ?
C9 C10 1.500(3) . ?
C10 O2 1.207(3) . ?
C10 C11 1.502(3) . ?
C11 N1 1.457(3) . ?
O1 C13 1.421(3) . ?
