Crystal structure and Hirshfeld surface analysis of 1-(<i>tert</i>-butylamino)-3-mesitylpropan-2-ol hemihydrate
Khalilov, Ali N.; Khrustalev, Victor N.; Tereshina, Tatiana A.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.; Acta Crystallographica Section E 78 (2022) 525–529; doi:10.1107/S2056989022004297

data_2244083
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1-(<i>tert</i>-butylamino)-3-mesitylpropan-2-ol hemihydrate
;
_journal_coeditor_code           JY2019
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              525
_journal_page_last               529
_journal_paper_doi               10.1107/S2056989022004297
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '2C16 H27 N O, H2 O'
_chemical_formula_moiety         '2(C16 H27 N O), H2 O'
_chemical_formula_sum            'C32 H56 N2 O3'
_chemical_formula_weight         516.79
_chemical_name_systematic
;
1-(<i>tert</i>-Butylamino)-3-(2,4,6-trimethylphenyl)propan-2-ol hemihydrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.3315(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.06508(16)
_cell_length_b                   5.81242(6)
_cell_length_c                   41.7384(5)
_cell_measurement_reflns_used    22446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.13
_cell_measurement_theta_min      2.18
_cell_volume                     3164.25(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            40427
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.667
_diffrn_reflns_theta_min         3.389
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0467P)^2^+0.9632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                6251
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2019sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244083
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              9221
_shelx_res_checksum              77786
_shelxl_version_number           .2013
_cod_database_fobs_code 2244083