2,2-Dimethyl-2,3-dihydro-1<i>H</i>-perimidine
Maloney, Sarah; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 69 (2013) o246–; doi:10.1107/S1600536813000986

data_2237310
_publ_section_title
;
 2,2-Dimethyl-2,3-dihydro-1<i>H</i>-perimidine
;
_journal_coeditor_code           GG2107
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o246
_journal_paper_doi               10.1107/S1600536813000986
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H14 N2'
_chemical_formula_moiety         'C13 H14 N2'
_chemical_formula_sum            'C13 H14 N2'
_chemical_formula_weight         198.27
_chemical_name_systematic
;
2,2-Dimethyl-2,3-dihydro-1<i>H</i>-perimidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.0000
_cell_angle_beta                 106.131(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.261(10)
_cell_length_b                   7.710(4)
_cell_length_c                   17.483(10)
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.41
_cell_volume                     2106(2)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12841
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.240
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2356
_reflns_number_total             3743
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            gg2107.cif
_cod_data_source_block           I
_cod_original_cell_volume        2105.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237310
_cod_database_fobs_code          2237310