5-Ethyl-4a-methoxy-1,3-dimethyl-4a,5-dihydrobenzo[<i>g</i>]pteridine-2,4(1<i>H</i>,3<i>H</i>)dione
Ménová, Petra; Eigner, Václav; Cibulka, Radek; Čejka, Jan; Dvořáková, Hana; Acta Crystallographica Section E 65 (2009) o1536–o1537; doi:10.1107/S1600536809020856

data_2222299
_publ_section_title
5-Ethyl-4a-methoxy-1,3-dimethyl-4a,5-dihydrobenzo[<i>g</i>]pteridine-2,4(1<i>H</i>,3<i>H</i>)dione
_journal_coeditor_code           FB2153
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1536
_journal_page_last               o1537
_journal_paper_doi               10.1107/S1600536809020856
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H18 N4 O3'
_chemical_formula_moiety         'C15 H18 N4 O3'
_chemical_formula_sum            'C15 H18 N4 O3'
_chemical_formula_weight         302.33
_chemical_melting_point_gt       384
_chemical_melting_point_lt       386
_chemical_name_systematic
;
5-Ethyl-4a-methoxy-1,3-dimethyl-4a,5-dihydrobenzo[<i>g</i>]pteridine-
2,4(1<i>H</i>,3<i>H</i>)dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.4727(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3958(2)
_cell_length_b                   12.7174(2)
_cell_length_c                   10.9421(2)
_cell_measurement_reflns_used    11727
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     1422.53(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;CRYSTALS (Betteridge <i>et al.</i>,  2003) and <i>PARST97</i> (Nardelli,
1997)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    '<i>Superflip</i> (Palatinus & Chapuis, 2006)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1917
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        75.152
_diffrn_reflns_theta_max         77.476
_diffrn_reflns_theta_min         5.385
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       29(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000301
_refine_ls_shift/su_mean         0.0000657
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Modified Sheldrick (2008)
w=1/[\s^2^(F^2^)+(0.08P)^2^+0.33P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1209
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2692
_reflns_number_total             2996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222299
_cod_database_fobs_code          2222299