The crystal structure and Hirshfeld surface analysis of 1-(2,5-dimethoxyphenyl)-2,2,6,6-tetramethylpiperidine
Tiouabi, Mustapha; Tabacchi, Raphaël; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 794–797; doi:10.1107/S2056989020005952

data_2243385
_publ_section_title
;
 The crystal structure and Hirshfeld surface analysis of
 1-(2,5-dimethoxyphenyl)-2,2,6,6-tetramethylpiperidine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              794
_journal_page_last               797
_journal_paper_doi               10.1107/S2056989020005952
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H27 N O2'
_chemical_formula_moiety         'C17 H27 N O2'
_chemical_formula_sum            'C17 H27 N O2'
_chemical_formula_weight         277.39
_chemical_name_systematic
;
1-(2,5-Dimethoxyphenyl)-2,2,6,6-tetramethylpiperidine
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.649(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8817(10)
_cell_length_b                   28.249(4)
_cell_length_c                   8.1369(13)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.44
_cell_volume                     1559.4(4)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2005)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2005)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2005)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10596
_diffrn_reflns_theta_full        25.179
_diffrn_reflns_theta_max         25.179
_diffrn_reflns_theta_min         1.442
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       rod
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.126
_refine_ls_extinction_coef       0.0127(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(<i>SHELXL2018/3</i>; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                1695
_reflns_number_total             2770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2006sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243385
_cod_database_fobs_code          2243385
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              65084
_shelx_res_checksum              64811