#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100861.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_8100861
loop_
_publ_author_name
'Peters, E.-M.'
'Peters, K.'
'Tasler, S.'
'Endress, H.'
'Bringmann, G.'
_publ_section_title
;
Crystal structure of ethyl 1-methoxy-9-methyl-9H-carbazol-3-carboxylate, 
C₁₂NH₆(OCH₃)(CH₃)CO₂(C₂H₅)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C12 H6 (O C H3)(C H3) C O2 (C2 H5)'
_chemical_formula_sum            'C17 H17 N O3'
_chemical_formula_weight         283.32
_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                 106.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.227(5)
_cell_length_b                   5.0830(10)
_cell_length_c                   22.472(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1451.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100861
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.22701(18) 0.9236(5) 1.11325(10) 0.0525(6) Uani 1 d . .
O1 O 0.16088(13) 1.1019(4) 1.12817(8) 0.0668(5) Uani 1 d . .
C2 C 0.20195(18) 0.7593(5) 1.06207(10) 0.0559(6) Uani 1 d . .
H2 H 0.1351 0.7698 1.0344 0.080 Uiso 1 calc R .
C3 C 0.27449(17) 0.5770(5) 1.05062(10) 0.0512(6) Uani 1 d . .
C4 C 0.37438(17) 0.5540(5) 1.09089(9) 0.0509(6) Uani 1 d . .
H4 H 0.4222 0.4332 1.0835 0.080 Uiso 1 calc R .
C5 C 0.40166(17) 0.7175(5) 1.14315(9) 0.0475(5) Uani 1 d . .
C6 C 0.49488(17) 0.7344(5) 1.19482(9) 0.0482(5) Uani 1 d . .
C7 C 0.59011(17) 0.5970(5) 1.21218(10) 0.0559(6) Uani 1 d . .
H7 H 0.6048 0.4673 1.1866 0.080 Uiso 1 calc R .
C8 C 0.6621(2) 0.6573(5) 1.26803(11) 0.0626(7) Uani 1 d . .
H8 H 0.7254 0.5662 1.2802 0.080 Uiso 1 calc R .
C9 C 0.6409(2) 0.8529(5) 1.30632(11) 0.0632(7) Uani 1 d . .
H9 H 0.6907 0.8894 1.3437 0.080 Uiso 1 calc R .
C10 C 0.5482(2) 0.9937(5) 1.29035(11) 0.0592(6) Uani 1 d . .
H10 H 0.5350 1.1259 1.3158 0.080 Uiso 1 calc R .
C11 C 0.47499(18) 0.9300(5) 1.23457(10) 0.0495(5) Uani 1 d . .
N12 N 0.37479(14) 1.0341(4) 1.20926(8) 0.0522(5) Uani 1 d . .
C13 C 0.32919(17) 0.9029(4) 1.15409(9) 0.0485(5) Uani 1 d . .
C14 C 0.3320(2) 1.2451(5) 1.23848(12) 0.0645(7) Uani 1 d . .
H14A H 0.2622 1.2868 1.2137 0.080 Uiso 1 calc R .
H14B H 0.3760 1.3979 1.2421 0.080 Uiso 1 calc R .
H14C H 0.3296 1.1901 1.2789 0.080 Uiso 1 calc R .
C15 C 0.0569(2) 1.1248(7) 1.08761(14) 0.0819(9) Uani 1 d . .
H15A H 0.0187 1.2554 1.1034 0.080 Uiso 1 calc R .
H15B H 0.0216 0.9585 1.0850 0.080 Uiso 1 calc R .
H15C H 0.0606 1.1759 1.0471 0.080 Uiso 1 calc R .
C16 C 0.23947(19) 0.4111(5) 0.99427(10) 0.0570(6) Uani 1 d . .
O16 O 0.15101(14) 0.4098(4) 0.95959(8) 0.0807(6) Uani 1 d . .
O17 O 0.31656(13) 0.2595(4) 0.98497(7) 0.0634(5) Uani 1 d . .
C17 C 0.2878(2) 0.0859(6) 0.93153(11) 0.0675(7) Uani 1 d . .
H17A H 0.2619 0.1876 0.8938 0.080 Uiso 1 calc R .
H17B H 0.2330 -0.0347 0.9350 0.080 Uiso 1 calc R .
C18 C 0.3845(2) -0.0633(7) 0.92992(13) 0.0784(8) Uani 1 d . .
H18A H 0.3680 -0.1808 0.8951 0.080 Uiso 1 calc R .
H18B H 0.4095 -0.1627 0.9675 0.080 Uiso 1 calc R .
H18C H 0.4380 0.0579 0.9261 0.080 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 O1 1.364(3) . ?
C1 C2 1.385(3) . ?
C1 C13 1.411(3) . ?
O1 C15 1.427(3) . ?
C2 C3 1.408(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(3) . ?
C3 C16 1.484(3) . ?
C4 C5 1.401(3) . ?
C4 H4 0.9300 . ?
C5 C13 1.414(3) . ?
C5 C6 1.442(3) . ?
C6 C7 1.398(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 N12 1.393(3) . ?
N12 C13 1.389(3) . ?
N12 C14 1.452(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O16 1.212(3) . ?
C16 O17 1.340(3) . ?
O17 C17 1.453(3) . ?
C17 C18 1.495(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10271395
