#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/99/2009907.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_2009907
loop_
_publ_author_name
'Bolte, M.'
'Egert, E.'
_publ_section_title
;
 A 2,5-diketomorpholine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1117
_journal_page_last               1118
_journal_paper_doi               10.1107/S0108270193012867
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H17 N1 O3'
_chemical_formula_sum            'C14 H17 N O3'
_chemical_formula_weight         247.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.230(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.8730(10)
_cell_length_b                   6.1290(10)
_cell_length_c                   11.5940(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     666.36(15)
_diffrn_measurement_device       'Stoe four-circle'
_diffrn_measurement_method       'profile fitting (Clegg, 1981) ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1434
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       '\c = 0.06(2)'
_refine_ls_extinction_method
'empirical, F* = F[1 + 0.002\cF²/sin(2θ)]^-0.25^'
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    'xyz refined for H(N), fixed for H(C)'
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1328
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.0005F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1328
_reflns_number_total             1364
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            sh1078.cif
_cod_data_source_block           sh1078_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0005F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        666.40(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H17 N1 O3'
_cod_database_code               2009907
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .79430(10) .5299 .37040(10) .0460(10)
C(2) .8848(2) .4104(4) .4567(2) .0400(10)
C(3) .8346(2) .3288(4) .5593(2) .0410(10)
N(4) .67950(10) .3046(3) .51900(10) .0410(10)
C(5) .5920(2) .4421(4) .44330(10) .0400(10)
C(6) .6641(2) .6148(4) .3879(2) .0420(10)
O(21) 1.00060(10) .3696(3) .44960(10) .0520(10)
O(51) .46120(10) .4351(4) .41900(10) .0510(10)
C(61) .5720(2) .6963(5) .2644(2) .0550(10)
C(62) .5353(2) .5156(6) .1702(2) .0700(10)
C(63) .6456(3) .8885(6) .2243(3) .0820(10)
C(1') .8902(2) .4804(5) .6695(2) .0500(10)
C(2') .8540(2) .4041(5) .7804(2) .0460(10)
C(3') .8989(2) .2054(5) .8338(2) .0560(10)
C(4') .8727(2) .1453(5) .9402(2) .0680(10)
C(5') .8000(3) .2826(6) .9929(2) .0710(10)
C(6') .7529(2) .4813(6) .9397(2) .0690(10)
C(7') .7787(2) .5400(5) .8333(2) .0560(10)
H(3) .8729 .1861 .5837 .040
H(4) .641(2) .190(3) .5545(18) .060
H(6) .6833 .7330 .4451 .040
H(61) .4831 .7461 .2723 .070
H(62A) .4763 .5709 .0935 .090
H(62B) .4853 .4023 .1973 .090
H(62C) .6218 .4575 .1612 .090
H(63A) .5868 .9538 .1503 .100
H(63B) .7354 .8468 .2151 .100
H(63C) .6616 .9917 .2895 .100
H(1'A) .8490 .6223 .6474 .050
H(1'B) .9920 .4901 .6900 .050
H(3') .9492 .1071 .7972 .060
H(4') .9057 .0068 .9770 .060
H(5') .7814 .2412 1.0664 .060
H(6') .7021 .5792 .9761 .060
H(7') .7439 .6773 .7957 .060
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(6) O(1) C(2) 120.30(10) yes
O(21) C(2) O(1) 119.50(10) yes
N(4) C(3) C(2) 110.50(10) yes
C(1') C(3) N(4) 113.20(10) yes
C(6) C(5) N(4) 115.30(10) yes
O(51) C(5) C(6) 121.4(2) yes
C(61) C(6) O(1) 106.20(10) yes
C(62) C(61) C(6) 112.1(2) yes
C(63) C(61) C(62) 111.8(2) yes
C(3') C(2') C(1') 121.9(2) yes
C(7') C(2') C(3') 118.4(2) yes
C(5') C(4') C(3') 120.2(2) yes
C(7') C(6') C(5') 119.9(2) yes
C(3) C(2) O(1) 117.70(10) yes
O(21) C(2) C(3) 122.8(2) yes
C(1') C(3) C(2) 109.60(10) yes
C(5) N(4) C(3) 123.30(10) yes
O(51) C(5) N(4) 123.3(2) yes
C(5) C(6) O(1) 111.00(10) yes
C(61) C(6) C(5) 113.80(10) yes
C(63) C(61) C(6) 109.7(2) yes
C(2') C(1') C(3) 113.7(2) yes
C(7') C(2') C(1') 119.6(2) yes
C(4') C(3') C(2') 120.8(2) yes
C(6') C(5') C(4') 119.6(2) yes
C(6') C(7') C(2') 121.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.333(2) yes
C(2) C(3) 1.510(2) yes
C(3) N(4) 1.461(2) yes
N(4) C(5) 1.323(2) yes
C(5) O(51) 1.233(2) yes
C(61) C(62) 1.518(4) yes
C(1') C(2') 1.512(2) yes
C(2') C(7') 1.381(3) yes
C(4') C(5') 1.368(4) yes
C(6') C(7') 1.384(3) yes
O(1) C(6) 1.459(2) yes
C(2) O(21) 1.197(2) yes
C(3) C(1') 1.535(3) yes
C(5) C(6) 1.526(2) yes
C(6) C(61) 1.520(3) yes
C(61) C(63) 1.531(4) yes
C(2') C(3') 1.376(3) yes
C(3') C(4') 1.387(3) yes
C(5') C(6') 1.379(5) yes
