#------------------------------------------------------------------------------
#$Date: 2019-10-11 17:31:03 +0300 (Fri, 11 Oct 2019) $
#$Revision: 219295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/10/4021071.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_4021071
loop_
_publ_author_name
'Amat, Mercedes'
'Pérez, Maria'
'Llor, Núria'
'Escolano, Carmen'
'Luque, F. Javier'
'Molins, Elies'
'Bosch, Joan'
_publ_section_title
;
 Conjugate Additions to Phenylglycinol-Derived Unsaturated
 δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   25
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              8681
_journal_page_last               8693
_journal_paper_doi               10.1021/jo0487101
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C25 H29 N1 O2 S2'
_chemical_formula_structural     'C25 H29 N O2 S2'
_chemical_formula_sum            'C25 H29 N O2 S2'
_chemical_formula_weight         439.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.23(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.957(6)
_cell_length_b                   11.253(12)
_cell_length_c                   20.688(7)
_cell_measurement_temperature    294(2)
_cell_volume                     2265(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.289
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9297(4) 0.0034(4) 0.4200(2) 0.0570(10) Uani 1 1 d . . .
C2 C 1.0502(7) -0.0164(6) 0.3929(3) 0.0612(17) Uani 1 1 d . . .
H2A H 1.0384 -0.0857 0.3644 0.073 Uiso 1 1 calc R . .
H2B H 1.1311 -0.0275 0.4279 0.073 Uiso 1 1 calc R . .
C3 C 1.0628(5) 0.0962(5) 0.3535(2) 0.0444(12) Uani 1 1 d . . .
H3 H 1.1598 0.1162 0.3569 0.053 Uiso 1 1 calc R . .
N4 N 0.9989(4) 0.1821(4) 0.39100(19) 0.0399(9) Uani 1 1 d . . .
C5 C 1.0133(4) 0.3001(6) 0.3890(2) 0.0411(11) Uani 1 1 d . . .
O5 O 1.0799(4) 0.3516(4) 0.3545(2) 0.0555(10) Uani 1 1 d . . .
C6 C 0.9392(5) 0.3624(5) 0.4362(3) 0.0431(12) Uani 1 1 d . . .
H6A H 0.9296 0.4459 0.4244 0.052 Uiso 1 1 calc R . .
H6B H 0.9953 0.3572 0.4806 0.052 Uiso 1 1 calc R . .
C7 C 0.7951(5) 0.3108(5) 0.4365(2) 0.0409(11) Uani 1 1 d . . .
H7 H 0.7712 0.341 0.477 0.049 Uiso 1 1 calc R . .
C8 C 0.7958(5) 0.1733(5) 0.4432(2) 0.0373(11) Uani 1 1 d . . .
H8 H 0.7298 0.1417 0.4051 0.045 Uiso 1 1 calc R . .
C8A C 0.9368(5) 0.1229(5) 0.4403(2) 0.0428(12) Uani 1 1 d . . .
H8A H 0.9981 0.1298 0.484 0.051 Uiso 1 1 calc R . .
C31 C 0.9890(5) 0.0914(5) 0.2818(2) 0.0473(13) Uani 1 1 d . . .
C32 C 0.8639(7) 0.0347(7) 0.2625(3) 0.0703(19) Uani 1 1 d . . .
H32 H 0.826 -0.0028 0.2945 0.084 Uiso 1 1 calc R . .
C33 C 0.7942(9) 0.0316(10) 0.1986(4) 0.100(3) Uani 1 1 d . . .
H33 H 0.7106 -0.0082 0.187 0.119 Uiso 1 1 calc R . .
C34 C 0.8485(11) 0.0875(11) 0.1521(4) 0.102(3) Uani 1 1 d . . .
H34 H 0.8017 0.0846 0.1082 0.122 Uiso 1 1 calc R . .
C35 C 0.9705(12) 0.1483(10) 0.1679(4) 0.101(3) Uani 1 1 d . . .
H35 H 1.0041 0.1886 0.1355 0.121 Uiso 1 1 calc R . .
C36 C 1.0456(8) 0.1487(7) 0.2355(3) 0.073(2) Uani 1 1 d . . .
H36 H 1.1301 0.1868 0.2474 0.088 Uiso 1 1 calc R . .
C70 C 0.6821(5) 0.3609(5) 0.3784(2) 0.0360(11) Uani 1 1 d . . .
S70 S 0.51755(12) 0.30762(13) 0.39520(6) 0.0472(3) Uani 1 1 d . . .
C71 C 0.3995(6) 0.3594(6) 0.3224(3) 0.0613(17) Uani 1 1 d . . .
H71A H 0.3065 0.3427 0.3271 0.074 Uiso 1 1 calc R . .
H71B H 0.4087 0.4449 0.3194 0.074 Uiso 1 1 calc R . .
C72 C 0.4214(6) 0.3035(7) 0.2587(3) 0.0620(15) Uani 1 1 d . . .
H72A H 0.3463 0.326 0.2228 0.074 Uiso 1 1 calc R . .
H72B H 0.4203 0.2177 0.2629 0.074 Uiso 1 1 calc R . .
C73 C 0.5581(6) 0.3420(6) 0.2420(3) 0.0583(15) Uani 1 1 d . . .
H73A H 0.5592 0.428 0.2388 0.07 Uiso 1 1 calc R . .
H73B H 0.5628 0.3102 0.199 0.07 Uiso 1 1 calc R . .
S73 S 0.70938(12) 0.29455(12) 0.30163(5) 0.0404(3) Uani 1 1 d . . .
C74 C 0.6886(5) 0.4963(5) 0.3791(3) 0.0422(12) Uani 1 1 d . . .
C75 C 0.7416(6) 0.5618(6) 0.3332(3) 0.0564(15) Uani 1 1 d . . .
H75 H 0.7667 0.5228 0.2979 0.068 Uiso 1 1 calc R . .
C76 C 0.7578(7) 0.6835(6) 0.3390(4) 0.0685(18) Uani 1 1 d . . .
H76 H 0.7939 0.7251 0.3077 0.082 Uiso 1 1 calc R . .
C77 C 0.7216(7) 0.7436(6) 0.3899(4) 0.076(2) Uani 1 1 d . . .
H77 H 0.7347 0.8254 0.394 0.091 Uiso 1 1 calc R . .
C78 C 0.6658(8) 0.6829(7) 0.4350(4) 0.078(2) Uani 1 1 d . . .
H78 H 0.6391 0.7237 0.4693 0.093 Uiso 1 1 calc R . .
C79 C 0.6486(6) 0.5598(6) 0.4300(3) 0.0585(15) Uani 1 1 d . . .
H79 H 0.6102 0.5196 0.461 0.07 Uiso 1 1 calc R . .
C81 C 0.7492(7) 0.1331(6) 0.5060(3) 0.0620(16) Uani 1 1 d . . .
H81A H 0.8252 0.1437 0.5435 0.074 Uiso 1 1 calc R . .
H81B H 0.6754 0.1849 0.5126 0.074 Uiso 1 1 calc R . .
C82 C 0.7013(7) 0.0093(7) 0.5061(3) 0.0715(19) Uani 1 1 d . . .
H82A H 0.626 -0.003 0.4692 0.107 Uiso 1 1 calc R . .
H82B H 0.6716 -0.0063 0.5465 0.107 Uiso 1 1 calc R . .
H82C H 0.7752 -0.0436 0.5026 0.107 Uiso 1 1 calc R . .
O1' O 1.2049(4) -0.2637(4) 0.30115(16) 0.0522(10) Uani 1 1 d . . .
C2' C 1.1425(6) -0.3756(6) 0.3107(2) 0.0506(14) Uani 1 1 d . . .
H2'1 H 1.0567 -0.3636 0.3249 0.061 Uiso 1 1 calc R . .
H2'2 H 1.2034 -0.4229 0.3436 0.061 Uiso 1 1 calc R . .
C3' C 1.1167(5) -0.4373(5) 0.2427(2) 0.0409(11) Uani 1 1 d . . .
H3' H 1.1333 -0.5229 0.2484 0.049 Uiso 1 1 calc R . .
N4' N 1.2275(4) -0.3815(4) 0.21616(18) 0.0399(9) Uani 1 1 d . . .
C5' C 1.2716(5) -0.4207(5) 0.1625(2) 0.0398(11) Uani 1 1 d . . .
O5' O 1.2237(4) -0.5077(4) 0.13033(19) 0.0557(10) Uani 1 1 d . . .
C6' C 1.3920(5) -0.3485(5) 0.1497(3) 0.0447(13) Uani 1 1 d . . .
H6'1 H 1.401 -0.3633 0.1047 0.054 Uiso 1 1 calc R . .
H6'2 H 1.475 -0.3775 0.1788 0.054 Uiso 1 1 calc R . .
C7' C 1.3840(5) -0.2142(5) 0.1594(2) 0.0410(11) Uani 1 1 d . . .
H7' H 1.4793 -0.1862 0.1682 0.049 Uiso 1 1 calc R . .
C8' C 1.3276(5) -0.1790(5) 0.2226(2) 0.0414(12) Uani 1 1 d . . .
H8' H 1.2416 -0.1347 0.2086 0.05 Uiso 1 1 calc R . .
C8A' C 1.2995(5) -0.2896(5) 0.2594(2) 0.0431(12) Uani 1 1 d . . .
H8A' H 1.3855 -0.3211 0.2859 0.052 Uiso 1 1 calc R . .
C31' C 0.9759(5) -0.4153(5) 0.2000(2) 0.0431(12) Uani 1 1 d . . .
C32' C 0.8880(7) -0.5075(7) 0.1804(3) 0.0653(18) Uani 1 1 d . . .
H32' H 0.9123 -0.585 0.1935 0.078 Uiso 1 1 calc R . .
C33' C 0.7543(8) -0.4808(10) 0.1381(4) 0.085(3) Uani 1 1 d . . .
H33' H 0.6907 -0.5409 0.1243 0.102 Uiso 1 1 calc R . .
C34' C 0.7246(8) -0.3657(11) 0.1194(4) 0.083(2) Uani 1 1 d . . .
H34' H 0.6413 -0.3496 0.0906 0.1 Uiso 1 1 calc R . .
C35' C 0.8075(7) -0.2776(9) 0.1399(3) 0.078(2) Uani 1 1 d . . .
H35' H 0.7816 -0.1999 0.1279 0.094 Uiso 1 1 calc R . .
C36' C 0.9345(6) -0.3014(6) 0.1796(3) 0.0591(16) Uani 1 1 d . . .
H36' H 0.9946 -0.2386 0.1933 0.071 Uiso 1 1 calc R . .
C70' C 1.3091(5) -0.1470(5) 0.0945(2) 0.0359(10) Uani 1 1 d . . .
S70' S 1.28912(15) 0.01008(13) 0.11591(7) 0.0482(3) Uani 1 1 d . . .
C71' C 1.1947(7) 0.0665(6) 0.0371(3) 0.0621(15) Uani 1 1 d . . .
H71C H 1.1803 0.1511 0.0414 0.075 Uiso 1 1 calc R . .
H71D H 1.2506 0.056 0.0044 0.075 Uiso 1 1 calc R . .
C72' C 1.0565(7) 0.0076(7) 0.0120(3) 0.0663(17) Uani 1 1 d . . .
H72C H 1.0011 0.0165 0.045 0.08 Uiso 1 1 calc R . .
H72D H 1.0096 0.0484 -0.0277 0.08 Uiso 1 1 calc R . .
C73' C 1.0665(6) -0.1221(6) -0.0034(3) 0.0584(15) Uani 1 1 d . . .
H73C H 1.1219 -0.1307 -0.0365 0.07 Uiso 1 1 calc R . .
H73D H 0.9752 -0.1515 -0.0226 0.07 Uiso 1 1 calc R . .
S73' S 1.14012(12) -0.21402(14) 0.06736(6) 0.0461(3) Uani 1 1 d . . .
C74' C 1.4006(5) -0.1568(4) 0.0425(2) 0.0388(11) Uani 1 1 d . . .
C75' C 1.5114(6) -0.0811(5) 0.0461(3) 0.0482(13) Uani 1 1 d . . .
H75' H 1.53 -0.0244 0.0795 0.058 Uiso 1 1 calc R . .
C76' C 1.5960(6) -0.0886(6) -0.0001(3) 0.0547(15) Uani 1 1 d . . .
H76' H 1.6697 -0.0367 0.0026 0.066 Uiso 1 1 calc R . .
C77' C 1.5699(6) -0.1722(5) -0.0491(3) 0.0549(15) Uani 1 1 d . . .
H77' H 1.6256 -0.1778 -0.0799 0.066 Uiso 1 1 calc R . .
C78' C 1.4611(7) -0.2477(5) -0.0524(3) 0.0556(15) Uani 1 1 d . . .
H78' H 1.444 -0.3049 -0.0855 0.067 Uiso 1 1 calc R . .
C79' C 1.3748(6) -0.2412(5) -0.0074(3) 0.0492(13) Uani 1 1 d . . .
H79' H 1.3008 -0.2929 -0.0109 0.059 Uiso 1 1 calc R . .
C81' C 1.4336(7) -0.0987(6) 0.2676(3) 0.0615(16) Uani 1 1 d . . .
H81C H 1.517 -0.1443 0.2827 0.074 Uiso 1 1 calc R . .
H81D H 1.4559 -0.0333 0.2412 0.074 Uiso 1 1 calc R . .
C82' C 1.3900(10) -0.0484(8) 0.3267(4) 0.090(3) Uani 1 1 d . . .
H82D H 1.2974 -0.0197 0.3141 0.136 Uiso 1 1 calc R . .
H82E H 1.4499 0.0159 0.3444 0.136 Uiso 1 1 calc R . .
H82F H 1.3947 -0.1092 0.3597 0.136 Uiso 1 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
O1 C8A 1.406(7) . ?
O1 C2 1.445(7) . ?
C2 C3 1.526(8) . ?
C3 N4 1.466(7) . ?
C3 C31 1.512(7) . ?
N4 C5 1.337(8) . ?
N4 C8A 1.461(6) . ?
C5 O5 1.220(6) . ?
C5 C6 1.515(7) . ?
C6 C7 1.549(7) . ?
C7 C8 1.553(8) . ?
C7 C70 1.567(7) . ?
C8 C8A 1.526(7) . ?
C8 C81 1.539(7) . ?
C31 C36 1.370(9) . ?
C31 C32 1.381(9) . ?
C32 C33 1.356(10) . ?
C33 C34 1.355(14) . ?
C34 C35 1.371(14) . ?
C35 C36 1.439(11) . ?
C70 C74 1.525(7) . ?
C70 S73 1.826(5) . ?
C70 S70 1.846(5) . ?
S70 C71 1.799(6) . ?
C71 C72 1.517(9) . ?
C72 C73 1.536(8) . ?
C73 S73 1.814(5) . ?
C74 C75 1.392(8) . ?
C74 C79 1.399(8) . ?
C75 C76 1.382(10) . ?
C76 C77 1.364(10) . ?
C77 C78 1.366(10) . ?
C78 C79 1.396(10) . ?
C81 C82 1.472(10) . ?
O1' C8A' 1.436(6) . ?
O1' C2' 1.436(7) . ?
C2' C3' 1.540(7) . ?
C3' N4' 1.473(6) . ?
C3' C31' 1.511(7) . ?
N4' C5' 1.352(6) . ?
N4' C8A' 1.454(7) . ?
C5' O5' 1.222(7) . ?
C5' C6' 1.516(7) . ?
C6' C7' 1.529(9) . ?
C7' C8' 1.579(6) . ?
C7' C70' 1.583(7) . ?
C8' C8A' 1.515(7) . ?
C8' C81' 1.543(8) . ?
C31' C32' 1.362(8) . ?
C31' C36' 1.384(9) . ?
C32' C33' 1.461(12) . ?
C33' C34' 1.366(13) . ?
C34' C35' 1.303(13) . ?
C35' C36' 1.382(9) . ?
C70' C74' 1.554(7) . ?
C70' S73' 1.821(5) . ?
C70' S70' 1.843(6) . ?
S70' C71' 1.815(6) . ?
C71' C72' 1.517(10) . ?
C72' C73' 1.501(10) . ?
C73' S73' 1.815(6) . ?
C74' C75' 1.383(8) . ?
C74' C79' 1.386(7) . ?
C75' C76' 1.404(8) . ?
C76' C77' 1.368(9) . ?
C77' C78' 1.367(9) . ?
C78' C79' 1.396(8) . ?
C81' C82' 1.493(10) . ?
