Crystal structure of 1-(5-amino-2<i>H</i>-tetrazol-2-yl)-2-methylpropan-2-ol
Park, Hyun Sik; Ryu, Ji Yeon; Lee, Junseong; Acta Crystallographica Section E 71 (2015) o1057–o1058; doi:10.1107/S2056989015023713

data_2241485
_publ_section_title
;
 Crystal structure of
 1-(5-amino-2<i>H</i>-tetrazol-2-yl)-2-methylpropan-2-ol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1057
_journal_page_last               o1058
_journal_paper_doi               10.1107/S2056989015023713
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H11 N5 O'
_chemical_formula_moiety         'C5 H11 N5 O'
_chemical_formula_sum            'C5 H11 N5 O'
_chemical_formula_weight         157.19
_chemical_name_systematic
;
1-(5-Amino-2<i>H</i>-tetrazol-2-yl)-2-methylpropan-2-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.300(10)
_cell_angle_beta                 96.228(10)
_cell_angle_gamma                96.259(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2472(19)
_cell_length_b                   9.731(2)
_cell_length_c                   10.087(2)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.03
_cell_volume                     799.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'profile data from \w scans'
_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  0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11190
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.500
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2148
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5257sup1.cif
_cod_data_source_block           I
_cod_database_code               2241485
_cod_database_fobs_code          2241485
_shelx_hkl_checksum              51284
_shelx_res_checksum              25945
_shelxl_version_number           2014/6