#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100760.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_8100760
loop_
_publ_author_name
'Euler, H.'
'Kirfel, A.'
'Freudenthal, S.J.'
'Müller, C.E.'
_publ_section_title
;
Crystal structure of 4-bromobutyric acid 3-((4,4-difluoro-1,3,5,7-tetramethyl-
4-bora-3a,4a-diaza-s-indacen)-8-yl)propyl ester, C₂₀H₂₆BBrF₂N₂O₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               542
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'C20 H26 B Br F2 N2 O2'
_chemical_formula_weight         455.15
_chemical_melting_point          377.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 96.620(17)
_cell_angle_gamma                90.000(11)
_cell_formula_units_Z            4
_cell_length_a                   13.0971(16)
_cell_length_b                   12.0954(16)
_cell_length_c                   13.577(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2136.5(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.415
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '104\/oC' was changed to '377.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8100760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.66397(15) 0.00282(18) 0.42215(13) 0.1281(10) Uani 1 4 e d . . .
F1 F 0.3162(4) -0.4951(5) -0.2575(4) 0.0578(17) Uani 1 4 e d . . .
F2 F 0.2393(4) -0.3308(5) -0.2394(4) 0.0529(18) Uani 1 4 e d . . .
N3A N 0.2385(7) -0.4624(6) -0.1083(6) 0.032(2) Uani 1 4 e d . . .
N4A N 0.3977(6) -0.3665(6) -0.1369(6) 0.031(2) Uani 1 4 e d . . .
B4 B 0.2963(10) -0.4165(12) -0.1903(9) 0.040(4) Uani 1 4 e d . . .
O1 O 0.5004(6) -0.3061(7) 0.3147(6) 0.057(2) Uani 1 4 e d . . .
O2 O 0.4971(7) -0.3075(11) 0.4762(7) 0.132(5) Uani 1 4 e d . . .
C1 C 0.1987(10) -0.5293(8) 0.0391(8) 0.043(3) Uani 1 4 e d . . .
C2 C 0.1214(8) -0.5539(9) -0.0346(10) 0.051(3) Uani 1 4 e d . . .
H21 H 0.0613 -0.5917 -0.0256 0.050 Uiso 1 4 e calc . . .
C3 C 0.1461(10) -0.5144(10) -0.1236(9) 0.049(3) Uani 1 4 e d . . .
C5 C 0.4696(9) -0.3118(10) -0.1821(8) 0.044(3) Uani 1 4 e d . . .
C6 C 0.5482(7) -0.2778(9) -0.1093(9) 0.041(3) Uani 1 4 e d . . .
H61 H 0.6070 -0.2391 -0.1209 0.050 Uiso 1 4 e calc . . .
C7 C 0.5238(8) -0.3110(8) -0.0186(8) 0.034(3) Uani 1 4 e d . . .
C7A C 0.4275(8) -0.3670(9) -0.0360(8) 0.036(3) Uani 1 4 e d . . .
C8 C 0.3672(9) -0.4220(9) 0.0282(7) 0.034(3) Uani 1 4 e d . . .
C8A C 0.2753(8) -0.4717(9) -0.0079(8) 0.036(3) Uani 1 4 e d . . .
C9 C 0.1986(8) -0.5627(9) 0.1451(9) 0.060(4) Uani 1 4 e d . . .
H91 H 0.2607 -0.5373 0.1829 0.050 Uiso 1 4 e calc . . .
H92 H 0.1948 -0.6418 0.1494 0.050 Uiso 1 4 e calc . . .
H93 H 0.1404 -0.5304 0.1712 0.050 Uiso 1 4 e calc . . .
C10 C 0.0851(8) -0.5220(10) -0.2238(8) 0.063(4) Uani 1 4 e d . . .
H101 H 0.1226 -0.4874 -0.2722 0.050 Uiso 1 4 e calc . . .
H102 H 0.0204 -0.4851 -0.2225 0.050 Uiso 1 4 e calc . . .
H103 H 0.0733 -0.5983 -0.2410 0.050 Uiso 1 4 e calc . . .
C11 C 0.4616(8) -0.2973(10) -0.2914(9) 0.067(4) Uani 1 4 e d . . .
H111 H 0.3997 -0.3318 -0.3216 0.050 Uiso 1 4 e calc . . .
H112 H 0.5199 -0.3308 -0.3162 0.050 Uiso 1 4 e calc . . .
H113 H 0.4599 -0.2199 -0.3071 0.050 Uiso 1 4 e calc . . .
C12 C 0.5929(8) -0.2851(9) 0.0759(8) 0.055(4) Uani 1 4 e d . . .
H121 H 0.5632 -0.3149 0.1316 0.050 Uiso 1 4 e calc . . .
H122 H 0.5999 -0.2064 0.0831 0.050 Uiso 1 4 e calc . . .
H123 H 0.6593 -0.3175 0.0727 0.050 Uiso 1 4 e calc . . .
C1' C 0.3920(9) -0.3308(10) 0.3022(8) 0.059(4) Uani 1 4 e d . . .
H1'1 H 0.3544 -0.2752 0.3349 0.050 Uiso 1 4 e calc . . .
H1'2 H 0.3795 -0.4023 0.3307 0.050 Uiso 1 4 e calc . . .
C2' C 0.3580(7) -0.3312(9) 0.1927(8) 0.044(3) Uani 1 4 e d . . .
H2'1 H 0.2836 -0.3370 0.1823 0.050 Uiso 1 4 e calc . . .
H2'2 H 0.3769 -0.2613 0.1648 0.050 Uiso 1 4 e calc . . .
C3' C 0.4034(7) -0.4236(9) 0.1380(7) 0.036(3) Uani 1 4 e d . . .
H3'1 H 0.3847 -0.4938 0.1655 0.040 Uiso 1 4 e calc . . .
H3'2 H 0.4778 -0.4177 0.1476 0.040 Uiso 1 4 e calc . . .
C1" C 0.5434(10) -0.2975(12) 0.4048(12) 0.068(4) Uani 1 4 e d . . .
C2" C 0.6550(9) -0.2708(12) 0.4103(9) 0.075(4) Uani 1 4 e d . . .
H2"1 H 0.6657 -0.2244 0.3542 0.050 Uiso 1 4 e calc . . .
H2"2 H 0.6926 -0.3390 0.4039 0.050 Uiso 1 4 e calc . . .
C3" C 0.6999(10) -0.2131(13) 0.5041(9) 0.076(4) Uani 1 4 e d . . .
H3"1 H 0.6922 -0.2614 0.5598 0.050 Uiso 1 4 e calc . . .
H3"2 H 0.7730 -0.2032 0.5012 0.050 Uiso 1 4 e calc . . .
C4" C 0.6554(12) -0.1047(16) 0.5244(9) 0.107(6) Uani 1 4 e d . . .
H4"1 H 0.6904 -0.0760 0.5859 0.050 Uiso 1 4 e calc . . .
H4"2 H 0.5837 -0.1150 0.5337 0.050 Uiso 1 4 e calc . . .
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
Br C4" 1.914(17) . ?
F1 B4 1.364(13) . ?
F2 B4 1.400(13) . ?
N3A C3 1.358(12) . ?
N3A C8A 1.398(12) . ?
N3A B4 1.521(14) . ?
N4A C5 1.355(12) . ?
N4A C7A 1.381(11) . ?
N4A B4 1.560(14) . ?
O1 C1" 1.291(14) . ?
O1 C1' 1.441(12) . ?
O2 C1" 1.207(13) . ?
C1 C2 1.372(13) . ?
C1 C8A 1.431(13) . ?
C1 C9 1.495(14) . ?
C2 C3 1.372(14) . ?
C3 C10 1.499(14) . ?
C5 C6 1.404(13) . ?
C5 C11 1.486(15) . ?
C6 C7 1.368(13) . ?
C7 C7A 1.427(13) . ?
C7 C12 1.514(13) . ?
C7A C8 1.408(13) . ?
C8 C8A 1.383(13) . ?
C8 C3' 1.511(13) . ?
C1' C2' 1.503(13) . ?
C2' C3' 1.502(13) . ?
C1" C2" 1.489(15) . ?
C2" C3" 1.511(16) . ?
C3" C4" 1.473(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122352
