5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole
Bats, Jan W.; Schell, Peter; Engels, Joachim W.; Acta Crystallographica Section E 69 (2013) o1028–; doi:10.1107/S1600536813014700

data_2238258
_publ_section_title
;
 5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole
;
_journal_coeditor_code           SU2603
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1028
_journal_paper_doi               10.1107/S1600536813014700
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H20 N4 O'
_chemical_formula_moiety         'C12 H20 N4 O'
_chemical_formula_sum            'C12 H20 N4 O'
_chemical_formula_weight         236.32
_chemical_melting_point          446
_chemical_name_systematic
5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole
_space_group_IT_number           19
_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            8
_cell_length_a                   13.298(3)
_cell_length_b                   13.608(4)
_cell_length_c                   14.356(3)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2597.9(11)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31860
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         576
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0690
_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^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2259
_reflns_number_total             3283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2603.cif
_cod_data_source_block           I
_cod_database_code               2238258
_cod_database_fobs_code          2238258