#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001988
loop_
_publ_author_name
'White, J. M.'
'Robertson, G. B.'
_publ_section_title
;
Low-temperature structures of cis-4-tert-butylcyclohexyl
p-nitrobenzoate (1) and
trans-4-tert-butylcyclohexyl p-nitrobenzoate (2)
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 347
_journal_page_last 350
_journal_volume 49
_journal_year 1993
_chemical_formula_sum 'C17 H23 N1 O4'
_chemical_formula_weight 305.4
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 83.15(2)
_cell_angle_beta 89.730(10)
_cell_angle_gamma 87.94(2)
_cell_formula_units_Z 4
_cell_length_a 5.9963(7)
_cell_length_b 15.511(4)
_cell_length_c 17.244(4)
_cell_volume 1591.4
_diffrn_radiation_type Cu
_diffrn_radiation_wavelength 1.5418
_exptl_absorpt_coefficient_mu 0.635
_exptl_crystal_density_diffrn 1.27
_exptl_crystal_F_000 676
_[local]_cod_data_source_file hl1002.cif
_[local]_cod_data_source_block hl1002_structure_2_of_2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .3528(2) .32298(6) .37789(5) .0223(5)
O(2) .0692(2) .38145(6) .44266(6) .0257(6)
O(3) .6691(2) .75577(6) .42433(6) .0316(6)
O(4) .9262(2) .69736(7) .35637(6) .0324(6)
N(1) .7463(2) .69582(7) .39084(6) .0234(7)
C(1) .2590(2) .23664(8) .39074(8) .0200(7)
C(2) .4574(2) .17312(9) .39353(8) .0233(8)
C(3) .3805(2) .07955(9) .40144(8) .0232(8)
C(4) .2228(2) .06411(8) .33486(7) .0198(7)
C(5) .0248(2) .12988(8) .33354(8) .0223(8)
C(6) .0997(2) .22410(9) .32550(8) .0229(8)
C(7) .1546(2) -.03204(8) .33690(8) .0231(8)
C(8) .0397(3) -.06530(10) .41329(9) .0338(9)
C(9) -.0028(3) -.04160(10) .26880(10) .0340(10)
C(10) .3622(3) -.09000(10) .32630(10) .0390(10)
C(11) .2468(2) .38761(8) .40931(7) .0186(7)
C(12) .3766(2) .46882(8) .39974(7) .0179(7)
C(13) .5850(2) .47194(9) .36322(7) .0205(7)
C(14) .7054(2) .54666(9) .35938(7) .0217(7)
C(15) .6150(2) .61700(8) .39286(7) .0196(7)
C(16) .4073(2) .61626(9) .42820(7) .0208(7)
C(17) .2883(2) .54100(8) .43130(7) .0194(7)
O(1') .05540(10) .37914(6) .12708(5) .0209(5)
O(2') -.2791(2) .39450(6) .18505(6) .0301(6)
O(3') -.1721(2) -.03739(7) .06634(7) .0429(7)
O(4') -.5191(2) -.01298(8) .09477(8) .0514(8)
N(1') -.3243(2) .00877(8) .08755(7) .0330(8)
C(1') .0914(2) .47205(8) .12823(7) .0195(7)
C(2') .2529(2) .49814(8) .06274(8) .0214(7)
C(3') .2880(2) .59560(8) .05778(7) .0211(7)
C(4') .3809(2) .62064(8) .13486(7) .0184(7)
C(5') .2234(2) .58847(8) .20201(7) .0201(7)
C(6') .1834(2) .49071(8) .20588(7) .0198(7)
C(7') .4338(2) .71850(8) .13085(7) .0209(7)
C(8') .5866(3) .74390(10) .06087(8) .0292(9)
C(9') .5602(3) .73430(9) .20465(8) .0268(8)
C(10') .2222(3) .77766(9) .12380(9) .0291(9)
C(11') -.1430(2) .35124(8) .15359(7) .0206(7)
C(12') -.1794(2) .26009(8) .13769(7) .0192(7)
C(13') -.0214(2) .21178(9) .10046(8) .0225(8)
C(14') -.0656(2) .12854(9) .08454(8) .0251(8)
C(15') -.2722(2) .09661(8) .10564(7) .0235(8)
C(16') -.4331(2) .14293(9) .14254(8) .0252(8)
C(17') -.3855(2) .22540(9) .15895(8) .0237(8)
H(1) .183(2) .2321(9) .4417(8) ?
H(2A) .546(3) .1860(10) .3436(9) ?
H(2B) .558(3) .1820(10) .4361(9) ?
H(3A) .516(3) .0400(10) .4015(8) ?
H(3B) .306(3) .0680(10) .4528(9) ?
H(4) .309(2) .0790(9) .2830(8) ?
H(5A) -.074(3) .1230(10) .2895(9) ?
H(5B) -.061(3) .1190(10) .3840(9) ?
H(6A) -.035(3) .2660(10) .3270(9) ?
H(6B) .181(3) .2350(10) .2739(9) ?
H(8A) .140(3) -.0660(10) .4570(10) ?
H(8B) -.010(3) -.1270(10) .4100(10) ?
H(8C) -.101(3) -.0280(10) .4230(10) ?
H(9A) -.157(3) -.0110(10) .2760(10) ?
H(9B) -.033(3) -.1050(10) .2670(10) ?
H(9C) .063(3) -.0190(10) .2190(10) ?
H(10A) .470(4) -.0900(10) .3700(10) ?
H(10B) .443(4) -.0700(10) .2730(10) ?
H(10C) .319(3) -.1520(10) .3250(10) ?
H(13) .645(3) .4200(10) .3408(9) ?
H(14) .850(3) .5510(10) .3351(9) ?
H(16) .349(3) .6680(10) .4494(8) ?
H(17) .144(3) .5380(10) .4559(9) ?
H(1') -.060(2) .4997(9) .1174(8) ?
H(2A') .395(3) .4650(10) .0747(9) ?
H(2B') .197(2) .4817(9) .0109(9) ?
H(3A') .393(3) .6123(9) .0136(9) ?
H(3B') .139(3) .6260(10) .0435(9) ?
H(4') .531(3) .5881(9) .1451(8) ?
H(5A') .071(3) .6210(10) .1954(9) ?
H(5B') .287(3) .6000(10) .2532(9) ?
H(6A') .075(3) .4734(9) .2481(8) ?
H(6B') .324(3) .4580(10) .2175(8) ?
H(8A') .504(3) .7460(10) .0100(10) ?
H(8B') .718(3) .7010(10) .0590(10) ?
H(8C') .644(3) .8020(10) .0610(10) ?
H(9A') .466(3) .7240(10) .2528(9) ?
H(9B') .609(3) .7970(10) .2007(9) ?
H(9C') .696(3) .6940(10) .2121(9) ?
H(10D) .126(3) .7670(10) .0770(10) ?
H(10E) .264(3) .8420(10) .1160(10) ?
H(10F) .119(3) .7670(10) .1730(10) ?
H(13') .118(3) .2370(10) .0846(9) ?
H(14') .039(3) .0940(10) .0580(10) ?
H(16') -.576(3) .1200(10) .1562(9) ?
H(17') -.491(3) .2590(10) .1860(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.463(2)
O(1) C(11) 1.335(2)
O(2) C(11) 1.209(2)
O(3) N(1) 1.228(2)
O(4) N(1) 1.229(2)
N(1) C(15) 1.475(2)
C(1) C(2) 1.514(2)
C(1) C(6) 1.514(2)
C(2) C(3) 1.529(2)
C(3) C(4) 1.537(2)
C(4) C(5) 1.536(2)
C(4) C(7) 1.557(2)
C(5) C(6) 1.535(2)
C(7) C(8) 1.527(2)
C(7) C(9) 1.534(2)
C(7) C(10) 1.532(2)
C(11) C(12) 1.496(2)
C(12) C(13) 1.396(2)
C(12) C(17) 1.389(2)
C(13) C(14) 1.382(2)
C(14) C(15) 1.386(2)
C(15) C(16) 1.384(2)
C(16) C(17) 1.385(2)
O(1') C(1') 1.468(2)
O(1') C(11') 1.340(2)
O(2') C(11') 1.205(2)
O(3') N(1') 1.221(2)
O(4') N(1') 1.229(2)
N(1') C(15') 1.478(2)
C(1') C(2') 1.512(2)
C(1') C(6') 1.514(2)
C(2') C(3') 1.526(2)
C(3') C(4') 1.541(2)
C(4') C(5') 1.539(2)
C(4') C(7') 1.555(2)
C(5') C(6') 1.537(2)
C(7') C(8') 1.534(2)
C(7') C(9') 1.533(2)
C(7') C(10') 1.535(2)
C(11') C(12') 1.496(2)
C(12') C(13') 1.389(2)
C(12') C(17') 1.396(2)
C(13') C(14') 1.387(2)
C(14') C(15') 1.382(2)
C(15') C(16') 1.380(2)
C(16') C(17') 1.383(2)
C(1) H(1) .980(10)
C(2) H(2A) 1.01(2)
C(2) H(2B) .98(2)
C(3) H(3A) 1.00(2)
C(3) H(3B) .99(2)
C(4) H(4) 1.040(10)
C(5) H(5A) .98(2)
C(5) H(5B) 1.01(2)
C(6) H(6A) 1.02(2)
C(6) H(6B) 1.01(2)
C(8) H(8A) .96(2)
C(8) H(8B) 1.02(2)
C(8) H(8C) 1.03(2)
C(9) H(9A) 1.04(2)
C(9) H(9B) 1.01(2)
C(9) H(9C) .97(2)
C(10) H(10A) .99(2)
C(10) H(10B) 1.05(2)
C(10) H(10C) 1.01(2)
C(13) H(13) .99(2)
C(14) H(14) .96(2)
C(16) H(16) .97(2)
C(17) H(17) .96(2)
C(1') H(1') 1.000(10)
C(2') H(2A') .98(2)
C(2') H(2B') 1.02(2)
C(3') H(3A') 1.000(10)
C(3') H(3B') 1.01(2)
C(4') H(4') 1.020(10)
C(5') H(5A') 1.03(2)
C(5') H(5B') 1.00(2)
C(6') H(6A') .990(10)
C(6') H(6B') .97(2)
C(8') H(8A') 1.00(2)
C(8') H(8B') 1.01(2)
C(8') H(8C') .98(2)
C(9') H(9A') 1.00(2)
C(9') H(9B') 1.01(2)
C(9') H(9C') 1.01(2)
C(10') H(10D) 1.02(2)
C(10') H(10E) 1.04(2)
C(10') H(10F) 1.06(2)
C(13') H(13') .96(2)
C(14') H(14') .95(2)
C(16') H(16') .95(2)
C(17') H(17') .97(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) O(1) C(11) 118.00(10)
O(3) N(1) O(4) 124.10(10)
O(3) N(1) C(15) 117.60(10)
O(4) N(1) C(15) 118.30(10)
O(1) C(1) C(2) 105.50(10)
O(1) C(1) C(6) 110.50(10)
C(2) C(1) C(6) 111.70(10)
C(1) C(2) C(3) 110.70(10)
C(2) C(3) C(4) 111.90(10)
C(3) C(4) C(5) 108.50(10)
C(3) C(4) C(7) 113.70(10)
C(5) C(4) C(7) 114.20(10)
C(4) C(5) C(6) 112.30(10)
C(1) C(6) C(5) 110.30(10)
C(4) C(7) C(8) 112.30(10)
C(4) C(7) C(9) 110.30(10)
C(4) C(7) C(10) 109.60(10)
C(8) C(7) C(9) 108.70(10)
C(8) C(7) C(10) 108.90(10)
C(9) C(7) C(10) 106.80(10)
O(1) C(11) O(2) 124.50(10)
O(1) C(11) C(12) 111.80(10)
O(2) C(11) C(12) 123.70(10)
C(11) C(12) C(13) 121.60(10)
C(11) C(12) C(17) 118.10(10)
C(13) C(12) C(17) 120.20(10)
C(12) C(13) C(14) 119.90(10)
C(13) C(14) C(15) 118.50(10)
C(1') O(1') C(11') 115.90(10)
O(3') N(1') O(4') 124.20(10)
O(3') N(1') C(15') 118.20(10)
O(4') N(1') C(15') 117.60(10)
O(1') C(1') C(2') 106.50(10)
O(1') C(1') C(6') 111.82(9)
C(2') C(1') C(6') 110.80(10)
C(1') C(2') C(3') 109.20(10)
C(2') C(3') C(4') 111.50(10)
C(3') C(4') C(5') 108.90(10)
C(3') C(4') C(7') 113.30(10)
C(5') C(4') C(7') 114.10(10)
C(4') C(5') C(6') 112.40(10)
C(1') C(6') C(5') 108.90(10)
C(4') C(7') C(8') 109.70(10)
C(4') C(7') C(9') 109.60(10)
C(4') C(7') C(10') 112.40(10)
C(8') C(7') C(9') 107.30(10)
C(8') C(7') C(10') 109.20(10)
C(9') C(7') C(10') 108.60(10)
O(1') C(11') O(2') 124.50(10)
O(1') C(11') C(12') 111.90(10)
O(2') C(11') C(12') 123.60(10)
C(11') C(12') C(13') 122.60(10)
C(11') C(12') C(17') 117.20(10)
C(13') C(12') c(17') 120.20(10)
C(12') C(13') C(14') 120.50(10)
C(13') C(14') C(15') 117.70(10)
N(1) C(15) C(14) 118.50(10)
N(1) C(15) C(16) 118.70(10)
C(14) C(15) C(16) 122.80(10)
C(15) C(16) C(17) 118.00(10)
C(12) C(17) C(16) 120.50(10)
N(1') C(15') C(14') 118.50(10)
N(1') C(15') C(16') 118.30(10)
C(14') C(15') C(16') 123.20(10)
C(15') C(16') C(17') 118.40(10)
C(12') C(17') C(16') 119.90(10)