n → π* interactions as a versatile tool for controlling dynamic imine chemistry in both organic and aqueous media
Chen, Hang; Ye, Hebo; Hai, Yu; Zhang, Ling; You, Lei; Chemical Science 11 (2020) 2707–2715; doi:10.1039/C9SC05698J

data_1557207
_publ_section_title
;
 n \\rightarrow \p* interactions as a versatile tool for controlling
 dynamic imine chemistry in both organic and aqueous media
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2707
_journal_page_last               2715
_journal_paper_doi               10.1039/C9SC05698J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C6 H14 N, C13 H15 N2 O2'
_chemical_formula_sum            'C19 H29 N3 O2'
_chemical_formula_weight         331.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-10 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.03(2)
_cell_length_b                   10.580(10)
_cell_length_c                   22.26(4)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.4154
_cell_volume                     3904(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15452
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         3.415
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1440
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0880
_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^)+(0.1378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2404
_reflns_number_total             4421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05698j2.cif
_cod_data_source_block           2focb
_cod_depositor_comments
;Adding full bibliography for 1557206--1557207.cif.

 Adding full bibliography for 1557206--1557207.cif.
;
_cod_original_cell_volume        3903(9)
_cod_database_code               1557207
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Rigid bond restraints
 C3, N6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N6, C17
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H5), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C15(H15), C17(H17)
;
_shelx_res_checksum              6067
_olex2_submission_special_instructions 'No special instructions were received'