#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003179.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_2003179
loop_
_publ_author_name
'Ang\`ele Chiaroni'
'Abdallah Deyine'
'Dominique Griffard-Brunet'
'Nicole Langlois'
'Claude Riche'
_publ_section_title
;
(3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa-
2,6a-diazacyclopenta[a]pentalen-7-one
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              91
_journal_page_last               93
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.39
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
International_Tables_for_X-ray_Crystallography_(1974
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.607(2)
_cell_length_b                   10.954(3)
_cell_length_c                   27.452(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      11.3
_cell_volume                     1686.1(11)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1807
_diffrn_reflns_theta_max         67.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     306
_refine_ls_number_reflns         1676
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc  w = 1/[\s^2^(F) +  0.0023F^2^]'
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1678
_reflns_number_total             1807
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_database_code               2003179
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0691(15) 0.0017(12) 0.0144(12) 0.0421(10) 0.0051(9) 0.0519(11)
N2 0.0505(10) 0.0006(9) 0.0043(8) 0.0445(9) -0.0027(7) 0.0437(8)
O3 0.0538(8) 0.0120(7) -0.0088(6) 0.0473(7) -0.0026(5) 0.0343(6)
C3a 0.0452(10) -0.0002(8) -0.0034(8) 0.0362(9) 0.0000(7) 0.0362(8)
C3b 0.0476(11) -0.0009(9) -0.0001(8) 0.0416(10) 0.0000(7) 0.0358(8)
C4 0.0662(16) -0.0137(13) 0.0169(13) 0.0594(13) -0.0072(11) 0.0549(12)
O5 0.0672(12) -0.0261(11) 0.0436(11) 0.0676(11) -0.0297(10) 0.0976(13)
C6 0.0441(11) -0.0003(10) 0.0059(9) 0.0521(11) -0.0107(10) 0.0537(11)
N6a 0.0461(9) -0.0003(8) 0.0006(7) 0.0399(8) -0.0049(7) 0.0425(7)
C7 0.0532(12) 0.0080(9) -0.0016(9) 0.0423(10) 0.0013(9) 0.0497(10)
C7a 0.0527(12) 0.0069(10) -0.0056(9) 0.0422(10) 0.0030(8) 0.0372(9)
C12 0.0579(13) 0.0039(11) -0.0033(9) 0.0487(12) -0.0015(8) 0.0355(9)
C13 0.0447(10) 0.0036(9) -0.0047(8) 0.0451(10) -0.0089(7) 0.0329(8)
C14 0.0524(12) 0.0041(10) 0.0018(9) 0.0499(12) -0.0045(9) 0.0469(11)
C15 0.0727(16) -0.0017(13) -0.0009(12) 0.0483(12) -0.0011(10) 0.0555(12)
C16 0.0760(18) 0.0145(13) -0.0152(14) 0.0455(12) -0.0093(10) 0.0705(14)
C17 0.0548(14) 0.0202(13) -0.0077(14) 0.0653(15) -0.0249(13) 0.0822(16)
C18 0.0481(12) 0.0009(11) 0.0037(10) 0.0591(13) -0.0139(10) 0.0568(11)
O19 0.1061(16) 0.0281(11) 0.0011(11) 0.0494(9) 0.0073(8) 0.0680(10)
C20 0.0403(9) 0.0064(8) 0.0027(8) 0.0338(8) -0.0010(7) 0.0427(8)
C21 0.0481(11) 0.0018(10) 0.0058(9) 0.0468(10) -0.0018(8) 0.0444(9)
C22 0.0480(12) -0.0023(11) -0.0039(11) 0.0568(13) -0.0063(11) 0.0698(14)
C23 0.0712(16) 0.0093(14) -0.0171(13) 0.0640(14) -0.0122(11) 0.0585(12)
C24 0.0790(17) 0.0141(14) 0.0001(11) 0.0666(14) -0.0049(9) 0.0394(10)
C25 0.0599(14) 0.0052(11) 0.0129(10) 0.0465(11) 0.0019(8) 0.0482(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 -0.0821(5) 0.7085(2) 0.1921(1) 0.054(2)
N2 -0.1867(4) 0.8283(2) 0.1820(1) 0.046(2)
O3 -0.1092(3) 0.8494(1) 0.1324(1) 0.045(1)
C3a 0.1328(4) 0.8051(2) 0.1277(1) 0.039(2)
C3b 0.1581(4) 0.7377(2) 0.0793(1) 0.042(2)
C4 0.3916(6) 0.7551(3) 0.0517(1) 0.060(2)
O5 0.4444(4) 0.6401(2) 0.0309(1) 0.077(2)
C6 0.3096(4) 0.5456(2) 0.0546(1) 0.050(2)
N6a 0.1772(3) 0.6085(2) 0.0925(1) 0.043(1)
C7 0.2241(4) 0.5920(2) 0.1411(1) 0.048(2)
C7a 0.1642(4) 0.7094(2) 0.1674(1) 0.044(2)
C12 -0.0813(5) 0.9227(2) 0.2136(1) 0.047(2)
C13 -0.1510(4) 1.0499(2) 0.1990(1) 0.041(2)
C14 0.0023(4) 1.1216(2) 0.1719(1) 0.050(2)
C15 -0.0533(6) 1.2413(2) 0.1601(1) 0.059(2)
C16 -0.2676(6) 1.2906(2) 0.1751(1) 0.064(3)
C17 -0.4231(5) 1.2202(3) 0.2019(1) 0.067(3)
C18 -0.3679(4) 1.1000(3) 0.2142(1) 0.055(2)
O19 0.2974(5) 0.4984(2) 0.1592(1) 0.075(2)
C20 0.1508(4) 0.4826(2) 0.0179(1) 0.039(1)
C21 -0.0563(4) 0.4249(2) 0.0330(1) 0.046(2)
C22 -0.2026(5) 0.3657(2) -0.0004(1) 0.058(2)
C23 -0.1398(6) 0.3644(3) -0.0491(1) 0.065(2)
C24 0.0664(6) 0.4204(3) -0.0644(1) 0.062(2)
C25 0.2134(5) 0.4785(2) -0.0312(1) 0.052(2)
H1x -0.176(8) 0.641(4) 0.176(1) 0.093(1)
H1y -0.080(7) 0.689(3) 0.231(1) 0.073(1)
H3a 0.239(5) 0.880(3) 0.130(1) 0.051(1)
H3b 0.011(6) 0.748(3) 0.059(1) 0.059(1)
H4x 0.371(8) 0.825(3) 0.025(1) 0.080(1)
H4y 0.522(8) 0.773(4) 0.074(1) 0.090(1)
H6 0.424(7) 0.485(3) 0.070(1) 0.068(1)
H7a 0.298(6) 0.727(3) 0.190(1) 0.061(1)
H12x 0.086(6) 0.923(3) 0.213(1) 0.054(1)
H12y -0.129(6) 0.901(3) 0.247(1) 0.062(1)
H14 0.169(6) 1.082(3) 0.163(1) 0.065(1)
H15 0.056(9) 1.294(3) 0.141(1) 0.098(1)
H16 -0.308(7) 1.377(4) 0.168(1) 0.078(1)
H17 -0.582(9) 1.262(4) 0.211(1) 0.102(1)
H18 -0.477(8) 1.056(3) 0.236(1) 0.090(1)
H21 -0.107(6) 0.430(3) 0.069(1) 0.064(1)
H22 -0.349(8) 0.331(4) 0.010(1) 0.089(1)
H23 -0.245(9) 0.316(4) -0.075(1) 0.099(1)
H24 0.126(8) 0.427(3) -0.099(1) 0.086(1)
H25 0.357(6) 0.523(3) -0.041(1) 0.056(1)