data_2200188
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o273
_journal_page_last  o275
_publ_section_title
;
N-tert-Butylmorpholine-4-carboxamide
;
loop_
_publ_author_name
  'Kruszynski, Rafal'
  'Bartczak, Tadeusz J.'
  'Lach, Dariusz'
  'Brandt, Krystyna'
_chemical_name_common
;
morpholinyl tert-butyl urea
;
_chemical_formula_moiety  'C9 H18 N2 O2'
_chemical_formula_sum  'C9 H18 N2 O2'
_chemical_formula_structural  'C (C H3)3 N H C (O) N (C H2 C H2)2 O'
_chemical_formula_iupac  'C9 H18 N2 O2'
_chemical_formula_weight  186.25
_chemical_melting_point  448.7
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  16.909(3)
_cell_length_b  6.5250(10)
_cell_length_c  9.622(2)
_cell_angle_alpha  90.00
_cell_angle_beta  101.46(3)
_cell_angle_gamma  90.00
_cell_volume  1040.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.189
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O2  .23545(9)  .6092(2)  .38492(15)  .0490(5) Uani d . 1 . . O
  N2  .22035(10)  .8360(3)  .20140(19)  .0411(5) Uani d . 1 . . N
  O1  .44097(10)  .3817(3)  .1267(2)  .0569(5) Uani d . 1 . . O
  C5  .25852(12)  .6802(3)  .2810(2)  .0373(5) Uani d . 1 . . C
  N1  .32550(11)  .6030(3)  .2399(2)  .0474(5) Uani d . 1 . . N
  C1  .37265(14)  .7038(4)  .1476(3)  .0436(6) Uani d . 1 . . C
  C2  .39739(15)  .5465(4)  .0497(3)  .0506(6) Uani d . 1 . . C
  C6  .14334(12)  .9269(4)  .2230(2)  .0437(6) Uani d . 1 . . C
  C3  .39354(17)  .2855(4)  .2145(3)  .0574(7) Uani d . 1 . . C
  C4  .36887(18)  .4325(4)  .3175(3)  .0577(7) Uani d . 1 . . C
  C7  .12335(19) 1.0936(5)  .1111(3)  .0659(8) Uani d . 1 . . C
  C8  .15412(18) 1.0263(5)  .3677(3)  .0607(7) Uani d . 1 . . C
  C9  .07685(17)  .7684(5)  .2032(4)  .0676(8) Uani d . 1 . . C
  H2A  .3476(15)  .495(4)  -.014(2)  .050 Uiso d . 1 . . H
  H4A  .4193(15)  .485(4)  .375(3)  .050 Uiso d . 1 . . H
  H2B  .4344(15)  .603(4)  -.007(3)  .050 Uiso d . 1 . . H
  H1A  .3406(15)  .809(4)  .088(3)  .050 Uiso d . 1 . . H
  H8A  .1715(15)  .941(4)  .438(3)  .050 Uiso d . 1 . . H
  H2N  .2309(15)  .853(4)  .120(3)  .050 Uiso d . 1 . . H
  H8B  .1070(16) 1.086(4)  .382(3)  .050 Uiso d . 1 . . H
  H3A  .4269(16)  .184(4)  .262(3)  .050 Uiso d . 1 . . H
  H3B  .3432(16)  .230(4)  .159(3)  .050 Uiso d . 1 . . H
  H1B  .4206(16)  .761(4)  .210(3)  .050 Uiso d . 1 . . H
  H7A  .1678(16) 1.199(4)  .123(3)  .050 Uiso d . 1 . . H
  H4B  .3339(15)  .363(4)  .372(3)  .050 Uiso d . 1 . . H
  H7B  .1195(15) 1.033(4)  .022(3)  .050 Uiso d . 1 . . H
  H7C  .0707(16) 1.151(4)  .113(3)  .050 Uiso d . 1 . . H
  H9A  .0249(16)  .830(4)  .218(3)  .050 Uiso d . 1 . . H
  H8C  .2011(16) 1.133(4)  .378(3)  .050 Uiso d . 1 . . H
  H9B  .0890(15)  .654(4)  .274(3)  .050 Uiso d . 1 . . H
  H9C  .0701(15)  .719(4)  .112(3)  .050 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O2  .0553(10)  .0573(10)  .0389(8)  .0073(7)  .0204(7)  .0076(7)
  N2  .0420(10)  .0494(11)  .0349(9)  .0102(8)  .0150(7)  .0051(8)
  O1  .0535(10)  .0514(10)  .0711(11)  .0139(8)  .0255(8)  .0026(8)
  C5  .0410(11)  .0397(11)  .0330(10)  .0012(9)  .0115(8)  -.0045(8)
  N1  .0515(11)  .0460(11)  .0510(11)  .0172(8)  .0251(9)  .0138(8)
  C1  .0402(11)  .0432(12)  .0503(13)  .0045(10)  .0163(10)  .0066(10)
  C2  .0485(13)  .0564(14)  .0500(13)  .0096(11)  .0175(11)  .0038(11)
  C6  .0373(11)  .0532(13)  .0424(11)  .0092(9)  .0123(9)  .0022(10)
  C3  .0539(14)  .0426(13)  .0797(18)  .0100(11)  .0232(13)  .0082(12)
  C4  .0639(16)  .0554(16)  .0581(15)  .0196(12)  .0225(13)  .0178(12)
  C7  .0641(17)  .078(2)  .0596(16)  .0289(15)  .0225(14)  .0191(14)
  C8  .0603(16)  .0746(19)  .0490(14)  .0231(15)  .0154(12)  -.0050(13)
  C9  .0454(14)  .084(2)  .0735(19)  -.0027(14)  .0120(13)  -.0036(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O2 C5 . 1.233(2) no
  N2 C5 . 1.357(3) no
  N2 C6 . 1.483(3) no
  O1 C3 . 1.421(3) no
  O1 C2 . 1.425(3) no
  C5 N1 . 1.368(3) no
  N1 C4 . 1.455(3) no
  N1 C1 . 1.462(3) no
  C1 C2 . 1.507(3) no
  C6 C9 . 1.511(4) no
  C6 C8 . 1.513(3) no
  C6 C7 . 1.521(3) no
  C3 C4 . 1.497(4) no