#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200341.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_2200341
loop_
_publ_author_name
'Robinson, Paul D.'
'Sandrock, Paul'
'Xie, Songwen'
'Meyers, Cal Y.'
_publ_section_title
;
2-Bromo-2-propyl 2-(5-tert-butyl-1,3-xylyl) ketone
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o555
_journal_page_last               o557
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C16 H23 Br O'
_chemical_formula_sum            'C16 H23 Br O'
_chemical_formula_weight         311.25
_chemical_melting_point          366.2(3)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.711(14)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                75.948(17)
_cell_formula_units_Z            2
_cell_length_a                   11.669(4)
_cell_length_b                   11.7771(16)
_cell_length_c                   6.1750(12)
_cell_measurement_temperature    296
_cell_volume                     804.9(4)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.284
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '366-366.5' was changed to '366.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 .0471(2) .2636(2) .8749(4) .0834(8) Uani d PD .3369(17) A 1 Br
Br2 .06727(17) .38545(16) 1.2778(3) .1058(9) Uani d PD .581(2) A 1 Br
Br3 .2648(10) .4073(8) .985(2) .1058(9) Uani d PD .082(2) A 1 Br
O1 .3222(4) .2258(4) 1.3101(8) .0768(15) Uani d . 1 . . O
C1 .2747(5) .0798(5) 1.0113(10) .0451(15) Uani d . 1 . . C
C2 .3552(5) .0391(5) .8441(10) .0469(15) Uani d . 1 . . C
C3 .3659(6) -.0778(6) .7275(10) .0539(17) Uani d . 1 . . C
C4 .3009(5) -.1535(5) .7696(10) .0505(16) Uani d . 1 . . C
C5 .2252(6) -.1098(6) .9406(11) .0568(17) Uani d . 1 . . C
C6 .2095(5) .0048(5) 1.0641(10) .0495(16) Uani d . 1 . . C
C7 .1266(7) .0447(6) 1.2535(12) .072(2) Uani d . 1 . . C
C8 .4322(6) .1137(6) .7896(11) .0595(18) Uani d . 1 . . C
C9 .2617(6) .2042(6) 1.1411(11) .0499(16) Uani d . 1 A . C
C10 .1771(3) .3051(4) 1.0589(6) .0661(19) Uani d D 1 . . C
C11 .1139(11) .2713(11) .8321(11) .071(2) Uiso d PD .6631(17) A 2 C
C12 .110(2) .3905(19) 1.253(3) .071(2) Uiso d PD .419(2) A 2 C
C13 .2265(7) .4062(6) 1.0082(15) .071(2) Uiso d PD .918(2) A 2 C
C14 .3109(6) -.2793(6) .6360(12) .0656(19) Uani d . 1 . . C
C15 .3465(16) -.3673(8) .7823(19) .190(7) Uani d . 1 . . C
C16 .3999(10) -.3099(8) .4551(16) .122(4) Uani d . 1 . . C
C17 .1953(9) -.2864(9) .505(2) .150(5) Uani d . 1 . . C
H3 .4195 -.1057 .6163 .065 Uiso calc R 1 . . H
H5 .1821 -.1601 .9751 .068 Uiso calc R 1 . . H
H7a .1722 .0476 1.3920 .108 Uiso calc R 1 . . H
H7b .0771 -.0106 1.2431 .108 Uiso calc R 1 . . H
H7c .0782 .1225 1.2452 .108 Uiso calc R 1 . . H
H8a .5073 .0636 .7455 .089 Uiso calc R 1 . . H
H8b .4440 .1721 .9178 .089 Uiso calc R 1 . . H
H8c .3946 .1531 .6708 .089 Uiso calc R 1 . . H
H11a .0634 .3416 .7896 .106 Uiso calc PR .6631(17) A 2 H
H11b .0671 .2159 .8421 .106 Uiso calc PR .6631(17) A 2 H
H11c .1717 .2352 .7233 .106 Uiso calc PR .6631(17) A 2 H
H12a .0566 .4560 1.1993 .106 Uiso calc PR .419(2) A 2 H
H12b .1655 .4202 1.3619 .106 Uiso calc PR .419(2) A 2 H
H12c .0658 .3486 1.3192 .106 Uiso calc PR .419(2) A 2 H
H13a .1723 .4812 1.0535 .106 Uiso calc PR .918(2) A 2 H
H13b .2365 .3939 .8520 .106 Uiso calc PR .918(2) A 2 H
H13c .3015 .4066 1.0873 .106 Uiso calc PR .918(2) A 2 H
H15a .4201 -.3587 .8607 .284 Uiso calc R 1 . . H
H15b .3559 -.4461 .6954 .284 Uiso calc R 1 . . H
H15c .2868 -.3545 .8865 .284 Uiso calc R 1 . . H
H16a .3775 -.2531 .3580 .184 Uiso calc R 1 . . H
H16b .4007 -.3883 .3719 .184 Uiso calc R 1 . . H
H16c .4773 -.3074 .5219 .184 Uiso calc R 1 . . H
H17a .1764 -.2271 .4132 .226 Uiso calc R 1 . . H
H17b .1335 -.2727 .6056 .226 Uiso calc R 1 . . H
H17c .2027 -.3640 .4142 .226 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
Br1 .0775(17) .0759(16) .0887(17) -.0115(13) -.0222(13) .0169(13)
Br2 .1097(16) .0846(11) .1125(13) .0302(10) .0580(11) .0320(9)
Br3 .1097(16) .0846(11) .1125(13) .0302(10) .0580(11) .0320(9)
O1 .084(4) .067(3) .063(3) -.006(3) -.019(3) -.001(3)
C1 .044(3) .038(3) .051(4) -.006(3) -.005(3) .012(3)
C2 .044(4) .048(4) .048(4) -.006(3) -.002(3) .016(3)
C3 .055(4) .056(4) .049(4) -.010(3) .008(3) .005(3)
C4 .044(4) .049(4) .057(4) -.010(3) .006(3) .007(3)
C5 .056(4) .044(4) .075(5) -.015(3) .008(4) .015(3)
C6 .047(4) .045(4) .055(4) -.006(3) .003(3) .013(3)
C7 .082(5) .059(4) .077(5) -.009(4) .041(4) .008(4)
C8 .066(4) .057(4) .061(4) -.022(3) .013(3) .011(3)
C9 .051(4) .051(4) .049(4) -.011(3) .002(3) .014(3)
C10 .070(5) .045(4) .080(5) -.010(3) -.005(4) .012(4)
C14 .068(5) .054(4) .075(5) -.020(4) .009(4) .002(4)
C15 .39(2) .039(5) .117(8) .004(8) .049(11) .012(5)
C16 .147(9) .088(7) .119(8) -.041(6) .045(7) -.047(6)
C17 .108(8) .096(8) .208(13) -.032(6) -.009(8) -.064(8)
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
Br1 C10 . 1.903(3) yes
Br2 C10 . 1.897(3) yes
Br3 C10 . 1.901(3) yes
C11 C10 . 1.541(3) yes
C12 C10 . 1.543(3) yes
C13 C10 . 1.539(3) yes
C9 C10 . 1.490(8) yes
O1 C9 . 1.219(7) no
C1 C2 . 1.397(8) no
C1 C6 . 1.399(8) no
C1 C9 . 1.501(9) no
C2 C3 . 1.401(8) no
C2 C8 . 1.503(8) no
C3 C4 . 1.379(8) no
C4 C5 . 1.380(8) no
C4 C14 . 1.526(9) no
C5 C6 . 1.388(9) no
C6 C7 . 1.518(8) no
C14 C15 . 1.470(12) no
C14 C17 . 1.513(12) no
C14 C16 . 1.530(11) no
C3 H3 . .9300 no
C5 H5 . .9300 no
C7 H7a . .9600 no
C7 H7b . .9600 no
C7 H7c . .9600 no
C8 H8a . .9600 no
C8 H8b . .9600 no
C8 H8c . .9600 no
C11 H11a . .9600 no
C11 H11b . .9600 no
C11 H11c . .9600 no
C12 H12a . .9600 no
C12 H12b . .9600 no
C12 H12c . .9600 no
C13 H13a . .9600 no
C13 H13b . .9600 no
C13 H13c . .9600 no
C15 H15a . .9600 no
C15 H15b . .9600 no
C15 H15c . .9600 no
C16 H16a . .9600 no
C16 H16b . .9600 no
C16 H16c . .9600 no
C17 H17a . .9600 no
C17 H17b . .9600 no
C17 H17c . .9600 no