Aminomethylation of Imidazoheterocycles with Morpholine.
Mondal, Susmita; Samanta, Sadhanendu; Singsardar, Mukta; Hajra, Alakananda; Organic letters 19 (2017) 3751–3754; doi:10.1021/acs.orglett.7b01594

data_1547116
_publ_section_title
;
 Aminomethylation of Imidazoheterocycles with Morpholine.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3751
_journal_page_last               3754
_journal_paper_doi               10.1021/acs.orglett.7b01594
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C19 H20 Cl N3 O'
_chemical_formula_sum            'C19 H20 Cl N3 O'
_chemical_formula_weight         341.83
_chemical_name_common            vbchem134_0m_a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.281(2)
_cell_angle_beta                 78.926(2)
_cell_angle_gamma                66.979(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1962(5)
_cell_length_b                   10.3604(6)
_cell_length_c                   10.8251(6)
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      2.670
_cell_volume                     868.32(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  char
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.222
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       vbchem134_0m_a
_exptl_crystal_F_000             360.0
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             4379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b01594_si_002.cif
_cod_data_source_block           vbchem134_0m_a
_cod_database_code               1547116
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79042
_shelx_hkl_checksum              53621