Crystal structure of 9-(3-phenoxyphenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C25H23NO3
Huang, Qian; Yuan, Quan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1287–1288; doi:10.1515/ncrs-2019-0413

data_8106009
_publ_contact_author_address
;
Department of Cardiology, The First People's Hospital of Neijiang,
 Neijiang,
Sichuan, China
;
_publ_contact_author_email       quan_yuan1982@126.com
_publ_contact_author_name        'Quan Yuan'
_publ_section_title
;
 Crystal structure of
 9-(3-phenoxyphenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione,
 C25H23NO3
;
_publ_section_title_footnote     .
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1287
_journal_page_last               1288
_journal_paper_doi               10.1515/ncrs-2019-0413
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C25 H23 N O3'
_chemical_formula_sum            'C25 H23 N O3'
_chemical_formula_weight         385.44
_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
_audit_contact_author_name
;
;
_audit_creation_date             2019-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-15 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 109.349(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.972(6)
_cell_length_b                   7.392(4)
_cell_length_c                   25.804(10)
_cell_measurement_reflns_used    644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3135
_cell_measurement_theta_min      3.3649
_cell_volume                     1974.6(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2542
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   -2.00   41.00   1.0000  135.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642   57.0000  -90.0000 43

  2 omega  -51.00   45.00   1.0000  135.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -77.0000  150.0000 96

  3 omega  -43.00   14.00   1.0000  135.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892   37.0000  120.0000 57

  4 omega  -23.00   11.00   1.0000  135.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000    0.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0517456000
_diffrn_orient_matrix_UB_12      0.0402643000
_diffrn_orient_matrix_UB_13      -0.0086048000
_diffrn_orient_matrix_UB_21      -0.0494090000
_diffrn_orient_matrix_UB_22      -0.0422473000
_diffrn_orient_matrix_UB_23      -0.0169569000
_diffrn_orient_matrix_UB_31      0.0000826000
_diffrn_orient_matrix_UB_32      -0.0063928000
_diffrn_orient_matrix_UB_33      0.0572893000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95869
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0069(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1122P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1572
_reflns_number_total             4510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0413_suppl.cif
_cod_data_source_block           New_Global_Publ_Block
_cod_database_code               8106009
_publcif_datablock.id            {af8f3816-33a8-4aeb-8175-0641dfc527f4}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N  Cu'
_chemical_oxdiff_usercomment     WJ6.20-106
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.978
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C2-C3A \\sim C2-C3B
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
3. Others
 Sof(H2AA)=Sof(H2AB)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(H2BC)=Sof(H2BD)=Sof(H4BC)=Sof(H4BD)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C3A(H3AA,H3AB), C3B(H3BA,H3BB)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'