Tricosane-1,23-diol
Nakamura, Naotake; Uno, Kenjiro; Ogawa, Yoshihiro; Acta Crystallographica Section E 57 (2001) o1091–o1093; doi:10.1107/S1600536801017457

data_2200721
_publ_section_title
;
 Tricosane-1,23-diol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1091
_journal_page_last               o1093
_journal_paper_doi               10.1107/S1600536801017457
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C23 H48 O2'
_chemical_formula_moiety         'C23 H48 O2'
_chemical_formula_sum            'C23 H48 O2'
_chemical_formula_weight         356.61
_chemical_melting_point          380.65
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.230(6)
_cell_length_b                   63.045(5)
_cell_length_c                   5.041(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      9.8
_cell_volume                     2298(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    ' SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4062
_diffrn_reflns_theta_full        70.6
_diffrn_reflns_theta_max         70.6
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .471
_exptl_absorpt_correction_T_max  .986
_exptl_absorpt_correction_T_min  .851
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .03
_refine_diff_density_max         .25
_refine_diff_density_min         -.20
_refine_ls_extinction_coef       .047(7)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2491
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.09[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .192
_reflns_number_gt                1692
_reflns_number_total             2538
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ob6081.cif
_cod_data_source_block           I
_cod_original_cell_volume        2298(2)
_cod_database_code               2200721
_cod_database_fobs_code          2200721