The crystal structure of N,N-diethyl-4,6-bis(naphthalen-2-yloxy)-1,3,5-triazin-2-amine, C27H24N4O2
Zuo, Zhenyu; Lei, Fuhou; Song, Xiao; Wang, Lu; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1083–1085; doi:10.1515/ncrs-2018-0207

data_8106408
_publ_section_title
;
 The crystal structure of
 N,N-diethyl-4,6-bis(naphthalen-2-yloxy)-1,3,5-triazin-2-amine, C27H24N4O2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1083
_journal_page_last               1085
_journal_paper_doi               10.1515/ncrs-2018-0207
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C27 H24 N4 O2'
_chemical_formula_sum            'C27 H24 N4 O2'
_chemical_formula_weight         436.50
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.13
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.8073(2)
_cell_length_b                   31.2564(9)
_cell_length_c                   24.8105(8)
_cell_measurement_reflns_used    5764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      4.6200
_cell_measurement_theta_min      68.6860
_cell_volume                     4503.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  bruker-ccd
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13522
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.008
_diffrn_reflns_theta_max         66.008
_diffrn_reflns_theta_min         4.243
_exptl_absorpt_coefficient_mu    0.665
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0803P)^2^+0.7701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5443
_reflns_number_total             6998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0207_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106408
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.586(2)
 0.414(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C27A)
4. Others
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H26D(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C26(H26C,H26D), C51(H51A,H51B), C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C41(H41), C42(H42), C44(H44),
 C45(H45), C46(H46), C47(H47), C49(H49)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C)
;