#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009754.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_2009754
loop_
_publ_author_name
'Woudenberg, R. H.'
'Koningsveld, H. V.'
'Maat, L.'
_publ_section_title
;
 Structure of a Diels--Alder adduct at a 5,7-disubstituted thebaine
 derivative
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1107/S0108270193010777
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C25 H31 N1 O5'
_chemical_formula_sum            'C25 H31 N O5'
_chemical_formula_weight         425.46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
;Xtal3.2 (Hall, Flack & Stewart, 1992) and International Tables for X-ray
Crystallography (1974, Vol. IV, p. 149)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.220(2)
_cell_length_b                   9.528(2)
_cell_length_c                   32.344(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.05
_cell_measurement_theta_min      9.25
_cell_volume                     2225.0(9)
_diffrn_measurement_device       'ENRAF-NONIUS CAD-4'
_diffrn_measurement_method       'ω/2θ scan mode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3698
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Transparent, colourless'
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         '|\D\s| = 0.40'
_refine_diff_density_min         '|\D\s| = 0.40'
_refine_ls_goodness_of_fit_obs   3.6
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2205
_refine_ls_R_factor_obs          5.6
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         5.3
_reflns_number_observed          2205
_reflns_number_total             3698
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            al1065.cif
_cod_data_source_block           al1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C25 H31 N1 O5'
_cod_database_code               2009754
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .4996(6) .4825(4) .46770(10) .0600(10)
C(2) .5301(6) .6269(5) .47190(10) .0650(10)
C(3) .4392(6) .7248(4) .44790(10) .0600(10)
C(4) .3065(5) .6732(4) .42070(10) .0490(10)
C(5) .1200(5) .6489(4) .36340(10) .0490(10)
C(6) .2136(5) .6317(3) .32140(10) .0480(10)
C(7) .4187(5) .5860(4) .32690(10) .0510(10)
C(8) .4267(5) .4387(4) .34660(10) .0440(10)
C(9) .2294(5) .2573(4) .38570(10) .0520(10)
C(10) .3445(6) .2829(4) .42610(10) .0570(10)
C(11) .3639(5) .4324(4) .44070(10) .0480(10)
C(12) .2638(5) .5336(4) .42000(10) .0420(10)
C(13) .1311(5) .5059(4) .3861(4) .0430(10)
C(14) .2220(5) .3910(3) .35840(10) .0400(10)
C(15) -.0619(5) .4529(4) .40040(10) .0530(10)
C(16) -.0587(6) .3101(4) .42040(10) .0640(10)
N(17) .0372(5) .2116(3) .39350(10) .0560(10)
C(18) .1147(5) .5113(4) .30020(10) .0480(10)
C(19) .1169(5) .3883(4) .31860(10) .045(10)
C(20) .5960(8) .9241(5) .4747(2) .108(3)
C(21) -.0712(5) .7150(4) .35830(10) .0620(10)
C(22) .0271(7) .0684(4) .40880(10) .078(2)
C(23) -.0486(7) .4409(5) .24080(10) .077(2)
C(24) .5118(6) .3338(4) .31730(10) .0570(10)
C(25) .6627(9) .1129(5) .3142(2) .124(3)
C(26) .5606(8) -.0142(6) .3199(2) .118(3)
O(1) .4682(5) .8669(3) .44720(10) .0810(10)
O(2) .2226(4) .7489(2) .39000(10) .0560(10)
O(3) .0370(4) .5508(3) .26340(10) .0580(10)
O(4) .5210(5) .3438(3) .28070(10) .0900(10)
O(5) .5821(5) .2260(3) .33820(10) .0880(10)
H(1) .572 .418 .483 .066
H(2) .617 .659 .492 .072
H(6) .204 .720 .305 .053
H(71) .484 .655 .345 .056
H(72) .481 .584 .299 .056
H(8) .503 .443 .372 .048
H(9) .293 .182 .370 .057
H(101) .472 .246 .421 .063
H(102) .284 .228 .449 .063
H(151) -.145 .449 .376 .058
H(152) -.113 .522 .421 .058
H(161) -.189 .277 .425 .072
H(162) .007 .316 .448 .072
H(19) .058 .307 .308 .050
H(201) .718 .878 .469 .120
H(202) .554 .899 .503 .120
H(203) .617 1.028 .474 .120
H(211) -.062 .809 .345 .069
H(212) -.134 .725 .386 .069
H(213) -.140 .648 .340 .069
H(221) .098 .062 .435 .087
H(222) .084 .005 .388 .087
H(223) -.103 .038 .414 .087
H(231) -.148 .400 .258 .085
H(232) .047 .368 .235 .085
H(233) -.105 .470 .214 .085
H(251) .794 .098 .323 .136
H(252) .661 .139 .284 .136
H(261) .430 .001 .311 .129
H(262) .562 -.040 .350 .129
H(263) .616 -.092 .303 .129
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(11) 120.5(4) yes
C(1) C(2) C(3) 122.4(4) yes
C(2) C(3) C(4) 116.4(4) yes
C(2) C(3) O(1) 127.3(4) yes
C(4) C(3) O(1) 116.3(3) yes
C(3) C(4) C(12) 120.7(3) yes
C(3) C(4) O(2) 125.3(3) yes
C(12) C(4) O(2) 113.7(3) yes
C(6) C(5) C(13) 107.7(3) yes
C(6) C(5) C(21) 110.4(3) yes
C(6) C(5) O(2) 111.5(3) yes
C(13) C(5) C(21) 117.4(3) yes
C(13) C(5) O(2) 105.3(3) yes
C(21) C(5) O(2) 104.4(3) yes
C(5) C(6) C(7) 110.4(3) yes
C(5) C(6) C(18) 105.9(3) yes
C(7) C(6) C(18) 106.8(3) yes
C(6) C(7) C(8) 109.8(3) yes
C(7) C(8) C(14) 108.9(3) yes
C(7) C(8) C(24) 111.0(3) yes
C(10) C(9) C(14) 111.4(3) yes
C(10) C(9) N(17) 113.8(3) yes
C(14) C(9) N(17) 107.9(3) yes
C(9) C(10) C(11) 117.3(3) yes
C(1) C(11) C(10) 125.8(3) yes
C(1) C(11) C(12) 115.6(3) yes
C(10) C(11) C(12) 117.4(3) yes
C(4) C(12) C(11) 123.7(3) yes
C(4) C(12) C(13) 109.4(3) yes
C(11) C(12) C(13) 125.0(3) yes
C(5) C(13) C(12) 103.2(3) yes
C(5) C(13) C(14) 111.6(3) yes
C(5) C(13) C(15) 112.4(3) yes
C(12) C(13) C(14) 106.1(3) yes
C(12) C(13) C(15) 114.7(3) yes
C(14) C(13) C(15) 108.7(3) yes
C(8) C(14) C(9) 109.8(3) yes
C(8) C(14) C(13) 109.2(3) yes
C(8) C(14) C(19) 105.6(3) yes
C(9) C(14) C(13) 105.4(3) yes
C(9) C(14) C(19) 119.6(3) yes
C(13) C(14) C(19) 107.0(3) yes
C(13) C(15) C(16) 114.1(3) yes
C(15) C(16) N(17) 109.5(3) yes
C(9) N(17) C(16) 111.0(3) yes
C(9) N(17) C(22) 112.4(3) yes
C(16) N(17) C(22) 112.3(3) yes
C(6) C(18) C(19) 117.7(3) yes
C(6) C(18) O(3) 112.2(3) yes
C(19) C(18) O(3) 130.1(3) yes
C(14) C(19) C(18) 112.4(3) yes
C(8) C(24) O(4) 126.5(4) yes
C(8) C(24) O(5) 110.3(3) yes
O(4) C(24) O(5) 123.1(5) yes
C(26) C(25) O(5) 110.7(5) yes
C(3) O(1) C(20) 118.5(3) yes
C(4) O(2) C(5) 107.7(3) yes
C(18) O(3) C(23) 115.1(3) yes
C(24) O(5) C(25) 117.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.399(6) yes
C(1) C(11) 1.396(5) yes
C(2) C(3) 1.378(6) yes
C(3) C(4) 1.391(6) yes
C(3) O(1) 1.371(5) yes
C(4) C(12) 1.365(5) yes
C(4) O(2) 1.369(6) yes
C(5) C(6) 1.527(5) yes
C(5) C(13) 1.550(5) yes
C(5) C(21) 1.526(5) yes
C(5) O(2) 1.483(4) yes
C(6) C(7) 1.554(5) yes
C(6) C(18) 1.515(5) yes
C(7) C(8) 1.542(5) yes
C(8) C(14) 1.593(5) yes
C(8) C(24) 1.509(5) yes
C(9) C(10) 1.566(5) yes
C(9) C(14) 1.551(5) yes
C(9) N(17) 1.476(5) yes
C(10) C(11) 1.507(5) yes
C(11) C(12) 1.379(5) yes
C(12) C(13) 1.481(5) yes
C(13) C(14) 1.558(5) yes
C(13) C(15) 1.553(5) yes
C(14) C(19) 1.495(5) yes
C(15) C(16) 1.506(5) yes
C(16) N(17) 1.454(5) yes
N(17) C(22) 1.453(5) yes
C(18) C(19) 1.314(5) yes
C(18) O(3) 1.369(4) yes
C(20) O(1) 1.392(6) yes
C(23) O(3) 1.419(5) yes
C(24) O(4) 1.188(5) yes
C(24) O(5) 1.330(5) yes
C(25) C(26) 1.429(8) yes
C(25) O(5) 1.450(6) yes
