Crystal structure of 2-(4-methoxyphenyl)-2,3-dihydro-1H-perimidine, C18H16N2O
Li, Hong-Mei; Zu, En-Pu; Xu, Chen; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 133–134; doi:10.1515/ncrs-2015-0059

data_8106805
_publ_section_title
;
 Crystal structure of 2-(4-methoxyphenyl)-2,3-dihydro-1H-perimidine,
 C18H16N2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              133
_journal_page_last               134
_journal_paper_doi               10.1515/ncrs-2015-0059
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C18 H16 N2 O'
_chemical_formula_sum            'C18 H16 N2 O'
_chemical_formula_weight         276.33
_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   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.028(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1735(3)
_cell_length_b                   7.36483(18)
_cell_length_c                   16.1137(4)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.7230
_cell_measurement_theta_min      6.5940
_cell_volume                     1407.50(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00    7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 27

  2 omega    7.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 26

  3 omega  -67.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  120.0000 33

  4 omega   40.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 29

  5 omega   26.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 44

  6 omega   71.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -30.0000 54

  7 omega  -14.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000    0.0000 88

  8 omega   -2.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000 -180.0000 96

  9 omega   43.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 36

 10 omega   41.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -60.0000 66

 11 omega   83.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 93

 12 omega   60.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 38

 13 omega   91.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -120.0000 52

 14 omega  104.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   90.0000 65

 15 omega   58.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -120.0000 27

 16 omega   54.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 31

 17 omega   47.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 68

 18 omega   48.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 26

 19 omega  120.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 36

 20 omega  -69.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1069935000
_diffrn_orient_matrix_UB_12      -0.1185009000
_diffrn_orient_matrix_UB_13      0.0170775000
_diffrn_orient_matrix_UB_21      -0.0733434000
_diffrn_orient_matrix_UB_22      -0.1721718000
_diffrn_orient_matrix_UB_23      -0.0065437000
_diffrn_orient_matrix_UB_31      -0.0058637000
_diffrn_orient_matrix_UB_32      -0.0092910000
_diffrn_orient_matrix_UB_33      -0.0964263000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.727
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description
;
;
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2140
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0059_supp.cif
_cod_data_source_block           1
_cod_database_code               8106805
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.860
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              91767
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'