Crystal structure of (<i>E</i>)-2-(<i>tert</i>-butylamino)-4-(<i>tert</i>-butylimino)naphthalen-1(4<i>H</i>)-one
Lamoureux, Guy; Alvarado-Rojas, Mónica; Pineda, Leslie W.; Acta Crystallographica Section E 74 (2018) 973–976; doi:10.1107/S2056989018008514

data_2242534
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-(<i>tert</i>-butylamino)-4-(<i>tert</i>-butylimino)naphthalen-1(4<i>H</i>)-one
;
_journal_coeditor_code           RZ5237
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              973
_journal_page_last               976
_journal_paper_doi               10.1107/S2056989018008514
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H24 N2 O'
_chemical_formula_moiety         'C18 H24 N2 O'
_chemical_formula_sum            'C18 H24 N2 O'
_chemical_formula_weight         284.39
_chemical_name_systematic
(<i>E</i>)-2-(<i>tert</i>-Butylamino)-4-(<i>tert</i>-butylimino)naphthalen-1(4<i>H</i>)-one
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.539(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2792(18)
_cell_length_b                   9.8936(13)
_cell_length_c                   11.4978(13)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      51.9002
_cell_measurement_theta_min      8.7236
_cell_volume                     1610.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2125
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42010
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0503P)^2^+0.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                1927
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5237sup1.cif
_cod_data_source_block           I
_cod_database_code               2242534
_cod_database_fobs_code          2242534
_shelx_hkl_checksum              27526
_shelx_res_checksum              5563