2-Amino-4,6-bis(benzyloxy)-5-nitrosopyrimidine: chains built from three-centre N—H···(N,O) and N—H···π(arene) hydrogen bonds
Quesada, Antonio; Low, John N.; Melguizo, Manuel; Nogueras, Manuel; Glidewell, Christopher; Acta Crystallographica Section C 58 (2002) o355–o358; doi:10.1107/S0108270102008181

data_2012777
_publ_section_title
;
 2-Amino-4,6-bis(benzyloxy)-5-nitrosopyrimidine: chains built from
 three-centre N---H&#x00B7;&#x00B7;&#x00B7;(N,O) and
 N---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o355
_journal_page_last               o358
_journal_paper_doi               10.1107/S0108270102008181
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C18 H16 N4 O3'
_chemical_formula_sum            'C18 H16 N4 O3'
_chemical_formula_weight         336.35
_chemical_name_systematic
;
2-Amino-4,6-bis(benzyloxy)-5-nitrosopyrimidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0731(5)
_cell_length_b                   7.3642(3)
_cell_length_c                   22.9129(11)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.9
_cell_volume                     1738.94(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.090
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_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.285
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.169
_reflns_number_gt                1203
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1553.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1738.94(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012777
_cod_database_fobs_code          2012777