1,1',3,3',5,5'-Hexamethylspiro[furo[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-pyrimidine]-2,2',4,4',6'(1<i>H</i>,3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-pentaone
Noroozi Pesyan, Nader; Rastgar, Saeed; Hosseini, Yaser; Acta Crystallographica Section E 65 (2009) o1444–; doi:10.1107/S1600536809019618

data_2221979
_publ_section_title
1,1',3,3',5,5'-Hexamethylspiro[furo[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-pyrimidine]-2,2',4,4',6'(1<i>H</i>,3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-pentaone
_journal_coeditor_code           CV2553
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1444
_journal_paper_doi               10.1107/S1600536809019618
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H18 N4 O6'
_chemical_formula_moiety         'C15 H18 N4 O6'
_chemical_formula_sum            'C15 H18 N4 O6'
_chemical_formula_weight         350.33
_chemical_name_systematic
;1,1',3,3',5,5'-Hexamethylspiro[furo[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-
pyrimidine]-2,2',4,4',6'(1<i>H</i>,3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-
pentaone
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0122(9)
_cell_length_b                   11.9181(14)
_cell_length_c                   16.4037(19)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1566.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15042
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1589
_reflns_number_total             1964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2553.cif
_cod_data_source_block           I
_cod_database_code               2221979
_cod_database_fobs_code          2221979