4-(1-Adamantylamino)-2-amino-6-methoxy-5-nitrosopyrimidine
Low, John Nicolson; Marchal, Antonio; Nogueras, Manuel; Melguizo, Manuel; Sánchez, Adolfo; Acta Crystallographica Section C 57 (2001) 178–179; doi:10.1107/S0108270100015754

data_2011765
_publ_section_title
;
 4-(1-Adamantylamino)-2-amino-6-methoxy-5-nitrosopyrimidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270100015754
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H21 N5 O2'
_chemical_formula_sum            'C15 H21 N5 O2'
_chemical_formula_weight         303.37
_chemical_name_systematic
;
4-(1-Adamantylamino)-2-amino-6-methoxy-5-nitrosopyrimidine
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.207(2)
_cell_length_b                   6.5860(4)
_cell_length_c                   7.4782(4)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      1.39
_cell_volume                     1438.49(15)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .95
_diffrn_measured_fraction_theta_max .95
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_av_sigmaI/netI    .108
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8692
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .097
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .37
_refine_diff_density_min         -.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .91
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .91
_refine_ls_R_factor_all          .146
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.106P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .181
_reflns_number_gt                712
_reflns_number_total             1463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1029.cif
_cod_data_source_block           II
_cod_original_cell_volume        1438.48(16)
_cod_database_code               2011765
_cod_database_fobs_code          2011765