Crystal structure of 4-(pyrazin-2-yl)morpholine
Bandaru, Siva Sankar Murthy; Kapdi, Anant Ramakant; Schulzke, Carola; Acta Crystallographica Section E 74 (2018) 137–140; doi:10.1107/S2056989018000312

data_2242317
_publ_section_title
;
 Crystal structure of 4-(pyrazin-2-yl)morpholine
;
_journal_coeditor_code           DS2249
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              137
_journal_page_last               140
_journal_paper_doi               10.1107/S2056989018000312
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H11 N3 O'
_chemical_formula_moiety         'C8 H11 N3 O'
_chemical_formula_sum            'C8 H11 N3 O'
_chemical_formula_weight         165.20
_chemical_name_systematic
;
4-(Pyrazin-2-yl)morpholine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.069(3)
_cell_length_b                   5.9278(12)
_cell_length_c                   7.8053(16)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.6
_cell_measurement_theta_min      5.2
_cell_volume                     789.7(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2010)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.792
_diffrn_reflns_theta_min         3.581
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.264
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1285
_reflns_number_total             1666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ds2249sup1.cif
_cod_data_source_block           I
_cod_database_code               2242317
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              84423
_shelx_res_checksum              16219