<i>N</i>-(2-Chloroethyl)morpholine-4-carboxamide
Ujam, Oguejiofo T.; Asegbeloyin, Jonnie N.; Nicholson, Brian K.; Ukoha, Pius O.; Ukwueze, Nkechi N.; Acta Crystallographica Section E 70 (2014) o463–; doi:10.1107/S1600536814005832

data_2239274
_publ_section_title
;
 <i>N</i>-(2-Chloroethyl)morpholine-4-carboxamide
;
_journal_coeditor_code           QK2064
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o463
_journal_paper_doi               10.1107/S1600536814005832
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C7 H13 Cl N2 O2'
_chemical_formula_moiety         'C7 H13 Cl N2 O2'
_chemical_formula_sum            'C7 H13 Cl N2 O2'
_chemical_formula_weight         192.64
_chemical_name_systematic
;
<i>N</i>-(2-Chloroethyl)morpholine-4-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.704(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.7393(8)
_cell_length_b                   33.613(3)
_cell_length_c                   9.9942(7)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3589.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39446
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         1.212
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.589
_refine_ls_abs_structure_details 'Flack (1983), 4226 Friedel pairs'
_refine_ls_abs_structure_Flack   0.38(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8451
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+2.9270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                5276
_reflns_number_total             8451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2064sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3589.9(5)
_cod_database_code               2239274
_cod_database_fobs_code          2239274
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              61786