#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005479.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_2005479
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2607
_journal_page_last    	2609
_publ_section_title
;
3-Hexanoyl-1-tosylindole. A Highly Stereospecific Preparation of
3-Alkyl-Substituted Indoles
;
_chemical_formula_iupac    	'C21 H23 N1 O3 S1'
_chemical_formula_sum            'C21 H23 N O3 S'
_[local]_cod_chemical_formula_sum_orig 'C21 H23 N1 O3 S1'
_chemical_formula_weight    	369.47
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a    	8.984(2)
_cell_length_b    	16.588(4)
_cell_length_c    	13.732(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	103.27(2)
_cell_angle_gamma    	90.
_cell_volume    	1991.8(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.232
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    S1 1 0.0071(2) 0.11537(12) 0.83844(15) 0.0722(7)
    O1 1 0.5435(6) -0.1254(4) 0.9104(4) 0.103(2)
    O2 1 -0.0652(5) 0.0744(3) 0.9061(4) 0.088(2)
    O3 1 -0.0706(5) 0.1248(3) 0.7360(4) 0.095(2)
    N1 1 0.1655(5) 0.0622(3) 0.8404(4) 0.066(2)
    C2 1 0.2116(7) -0.0041(4) 0.9004(5) 0.060(2)
    H2 1 0.1568(7) -0.0267(4) 0.9434(5) 0.072
    C3 1 0.3488(6) -0.0317(4) 0.8876(5) 0.063(2)
    C4 1 0.3945(7) 0.0231(4) 0.8181(5) 0.059(2)
    C5 1 0.5259(8) 0.0276(5) 0.7797(6) 0.077(2)
    H5 1 0.6059(8) -0.0087(5) 0.7997(6) 0.093
    C6 1 0.5327(9) 0.0866(6) 0.7123(6) 0.094(3)
    H6 1 0.6206(9) 0.0912(6) 0.6878(6) 0.113
    C7 1 0.4121(10) 0.1410(5) 0.6782(6) 0.093(3)
    H7 1 0.4182(10) 0.1790(5) 0.6294(6) 0.112
    C8 1 0.2850(8) 0.1373(5) 0.7179(5) 0.078(2)
    H8 1 0.2055(8) 0.1741(5) 0.6989(5) 0.093
    C9 1 0.2780(7) 0.0770(4) 0.7874(5) 0.064(2)
    C10 1 0.4234(8) -0.1061(4) 0.9316(5) 0.069(2)
    C11 1 0.3458(8) -0.1571(5) 0.9945(6) 0.084(2)
    H11A 1 0.3253(8) -0.1239(5) 1.0481(6) 0.101
    H11B 1 0.2479(8) -0.1741(5) 0.9536(6) 0.101
    C12 1 0.4302(9) -0.2304(5) 1.0398(6) 0.089(2)
    H12A 1 0.5297(9) -0.2143(5) 1.0793(6) 0.106
    H12B 1 0.4467(9) -0.2654(5) 0.9867(6) 0.106
    C13 1 0.3462(10) -0.2770(5) 1.1059(7) 0.101(3)
    H13A 1 0.3219(10) -0.2405(5) 1.1552(7) 0.121
    H13B 1 0.2504(10) -0.2967(5) 1.0649(7) 0.121
    C14 1 0.4346(13) -0.3473(7) 1.1594(10) 0.149(4)
    H14A 1 0.4535(13) -0.3857(7) 1.1103(10) 0.178
    H14B 1 0.5329(13) -0.3284(7) 1.1977(10) 0.178
    C15 1 0.3520(13) -0.3886(8) 1.2279(10) 0.173(6)
    H15A 1 0.4124(13) -0.4329(8) 1.2603(10) 0.260
    H15B 1 0.2556(13) -0.4084(8) 1.1901(10) 0.260
    H15C 1 0.3349(13) -0.3511(8) 1.2775(10) 0.260
    C16 1 0.0742(7) 0.2090(4) 0.8845(5) 0.062(2)
    C17 1 0.0553(9) 0.2752(5) 0.8218(6) 0.083(2)
    H17 1 0.0026(9) 0.2699(5) 0.7554(6) 0.100
    C18 1 0.1144(10) 0.3489(5) 0.8573(7) 0.095(3)
    H18 1 0.1045(10) 0.3925(5) 0.8138(7) 0.114
    C19 1 0.1883(9) 0.3593(5) 0.9569(7) 0.084(2)
    C20 1 0.2033(9) 0.2913(6) 1.0183(6) 0.084(2)
    H20 1 0.2538(9) 0.2962(6) 1.0852(6) 0.101
    C21 1 0.1464(8) 0.2179(5) 0.9833(6) 0.075(2)
    H21 1 0.1566(8) 0.1739(5) 1.0264(6) 0.090
    C22 1 0.2508(12) 0.4394(6) 0.9931(7) 0.124(3)
    H22A 1 0.2979(12) 0.4362(6) 1.0632(7) 0.186
    H22B 1 0.1694(12) 0.4782(6) 0.9826(7) 0.186
    H22C 1 0.3255(12) 0.4556(6) 0.9570(7) 0.186
_cod_database_code 2005479