Crystal structure of S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione, C24H28N2O3
Chen, Qing-Gang; Wan, Wei; Peng, Guo-Ying; Huang, Chang-gan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 101–103; doi:10.1515/ncrs-2022-0447

data_8107364
_publ_section_title
;
 Crystal structure of
 S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione,
 C24H28N2O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               103
_journal_paper_doi               10.1515/ncrs-2022-0447
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C48 H56 N4 O6'
_chemical_formula_weight         784.96
_chemical_name_systematic
S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 111.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8878(5)
_cell_length_b                   27.5641(11)
_cell_length_c                   13.0517(6)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    180.(2)
_cell_measurement_theta_max      70.062
_cell_measurement_theta_min      3.206
_cell_volume                     4301.7(3)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_solution    'XT, VERSION 2018/2 [2]'
_diffrn_ambient_temperature      180.(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       Bruker
_diffrn_measurement_device_type  'D8 quest'
_diffrn_measurement_method       'phi and omi'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58214
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         70.34
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.2688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5471
_reflns_number_total             8024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0447_suppl.cif
_cod_data_source_block           RS031_280_3_1
_cod_database_code               8107364
_shelx_res_checksum              22071
_shelx_hkl_checksum              49237