Methanol‒Water Solvate of <i>N</i>-(1-Adamantyl)acetamide
Kashino, Setsuo; Tateno, Shuichi; Hamada, Noritaka; Haisa, Masao; Acta Crystallographica Section C 54 (1998) 273–274; doi:10.1107/S0108270197013541

data_2007013
_publ_section_title
;
 Methanol--Water Solvate of <i>N</i>-(1-Adamantyl)acetamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              273
_journal_page_last               274
_journal_paper_doi               10.1107/S0108270197013541
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '3C12 H19 N O , C H4 O , H2 O'
_chemical_formula_moiety         '3(C12 H19 N O),(C H4 O),(O H2)'
_chemical_formula_sum            'C12.3333 H21 N O1.6667'
_chemical_formula_weight         210.0
_chemical_name_systematic
' [N-(1-Adamantyl)acetamide]1/3(methanol-water) solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.430(10)
_cell_angle_beta                 90.880(10)
_cell_angle_gamma                92.350(10)
_cell_formula_units_Z            6
_cell_length_a                   14.622(2)
_cell_length_b                   17.901(3)
_cell_length_c                   6.9080(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      11
_cell_volume                     1804.7(5)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6947
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      1.15
_exptl_crystal_density_method    'flotation in KI aqueous solution'
_exptl_crystal_description       plate_developed_{100}
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.102E-5
_refine_ls_extinction_method     'I~corr~ = I~o~(1 +gI~c~)'
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    'H atoms: see text below'
_refine_ls_number_parameters     479
_refine_ls_number_reflns         3515
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                3515
_reflns_number_total             6370
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            fr1075.cif
_cod_data_source_block           I
_cod_original_cell_volume        1804.8(5)
_cod_database_code               2007013