3-[4-(Dimethylamino)benzylideneamino]-2-methylquinazolin-4(3<i>H</i>)-one
Kumaradhas, P.; Sankara Lakshmi, G.; Sridhar, B.; Paneer Selvam, P.; Saravanan, G.; Acta Crystallographica Section E 63 (2007) o4293–o4293; doi:10.1107/S1600536807047393

data_2215927
_publ_section_title
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 3-[4-(Dimethylamino)benzylideneamino]-2-methylquinazolin-4(3<i>H</i>)-one
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_journal_coeditor_code           HB2537
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4293
_journal_page_last               o4293
_journal_paper_doi               10.1107/S1600536807047393
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 N4 O'
_chemical_formula_moiety         'C18 H18 N4 O'
_chemical_formula_sum            'C18 H18 N4 O'
_chemical_formula_weight         306.36
_chemical_name_systematic
;
3-[4-(Dimethylamino)benzylideneamino]-2-methylquinazolin-4(3H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.198(2)
_cell_angle_beta                 103.259(2)
_cell_angle_gamma                112.517(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5175(10)
_cell_length_b                   9.3631(13)
_cell_length_c                   12.7886(17)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.7
_cell_volume                     782.33(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 not SMART (Bruker, ????)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9011
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2863
_reflns_number_total             3582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2537.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215927
_cod_database_fobs_code          2215927