6-[(4-Bromophenyl)iminomethyl]-1,3-dimethyl-7-(2-methylpropenyl)-1,2,3,4-tetrahydro-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-2,4-dione
S. Murugavel; P. Ramesh; A. SubbiahPandi; E. Ramesh; R. Raghunathan; Acta Crystallographica Section E 63 (2007) o4108–o4108; doi:10.1107/S1600536807045692

data_2215425
_publ_section_title
6-[(4-Bromophenyl)iminomethyl]-1,3-dimethyl-7-(2-methylpropenyl)-1,2,3,4-tetrahydro-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-2,4-dione
_journal_coeditor_code           CI2465
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4108
_journal_page_last               o4108
_journal_paper_doi               10.1107/S1600536807045692
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H21 Br N4 O2'
_chemical_formula_moiety         'C20 H21 Br N4 O2'
_chemical_formula_sum            'C20 H21 Br N4 O2'
_chemical_formula_weight         429.32
_chemical_name_common
;
6-[(4-Bromophenylimino)methyl]-1,3-dimethyl-7-(2-methylpropenyl)-1,7-
dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione
;
_chemical_name_systematic
;
6-[(4-Bromophenyl)iminomethyl]-1,3-dimethyl-7-(2-methylpropenyl)-1,2,3,4-
tetrahydro-7H-pyrrolo[2,3-<i>d</i>]pyrimidine-2,4-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.363(19)
_cell_angle_beta                 80.67(2)
_cell_angle_gamma                84.187(19)
_cell_formula_units_Z            2
_cell_length_a                   9.202(3)
_cell_length_b                   9.989(3)
_cell_length_c                   10.454(4)
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.7
_cell_measurement_theta_min      2
_cell_volume                     942.9(6)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.74
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.077P)^2^+0.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                4235
_reflns_number_total             7255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2465.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               2215425
_cod_database_fobs_code          2215425