<i>N</i>-<i>tert</i>-Butylmorpholine-4-carboxamide
Kruszynski, Rafal; Bartczak, Tadeusz J.; Lach, Dariusz; Brandt, Krystyna; Acta Crystallographica Section E 57 (2001) o273–o275; doi:10.1107/S1600536801003282

data_2200188
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butylmorpholine-4-carboxamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o273
_journal_page_last               o275
_journal_paper_doi               10.1107/S1600536801003282
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H18 N2 O2'
_chemical_formula_moiety         'C9 H18 N2 O2'
_chemical_formula_structural     'C (C H3)3 N H C (O) N (C H2 C H2)2 O'
_chemical_formula_sum            'C9 H18 N2 O2'
_chemical_formula_weight         186.25
_chemical_melting_point          448.7
_chemical_name_common
;
morpholinyl tert-butyl urea
;
_chemical_name_systematic
;
N-tert-Butylmorpholine-4-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.909(3)
_cell_length_b                   6.5250(10)
_cell_length_c                   9.622(2)
_cell_measurement_reflns_used    2228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     1040.4(3)
_computing_cell_refinement       'Kuma KM-4-CCD software'
_computing_data_collection       'Kuma KM-4-CCD software'
_computing_data_reduction        'Kuma KM-4-CCD software'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990) and ORTEP-3 (Farrugia 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .908
_diffrn_measured_fraction_theta_max .908
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0899
_diffrn_reflns_av_sigmaI/netI    .0372
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10532
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        10.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .11
_refine_diff_density_max         .194
_refine_diff_density_min         -.203
_refine_ls_extinction_coef       .013(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          .0700
_refine_ls_R_factor_gt           .0649
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1123P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1722
_reflns_number_gt                1711
_reflns_number_total             1838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6051.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200188
_cod_database_fobs_code          2200188