Structure of (3<i>R</i>*,6<i>S</i>*)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyl-4-octene
Nemoto, T.; Ohashi, Y.; Arai, M.; Nakamura, E.; Acta Crystallographica Section C 49 (1993) 1801–1802; doi:10.1107/S0108270193003440

data_2001349
_publ_section_title
;
 Structure of
 (3<i>R</i>*,6<i>S</i>*)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyl-4-octene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1801
_journal_page_last               1802
_journal_paper_doi               10.1107/S0108270193003440
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H32 O4'
_chemical_formula_sum            'C16 H32 O4'
_chemical_formula_weight         288.43
_chemical_name_systematic
;
 (3R^*^,6S^*^)-3,6-Bis(methoxymethoxy)-2,2,7,7-tetramethyl-4-octene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.450(10)
_cell_angle_beta                 98.19(3)
_cell_angle_gamma                99.75(2)
_cell_formula_units_Z            1
_cell_length_a                   8.087(3)
_cell_length_b                   9.3650(10)
_cell_length_c                   6.2000(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      20.80
_cell_volume                     451.0(2)
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_solution
'TEXSAN program package (Molecular Structure Corporation, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'RIGAKU AFC-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_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       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1765
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       plate
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   3.01
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1286
_reflns_number_total             1604
_reflns_observed_criterion       'F > 3\s(F)'
_cod_data_source_file            as1056.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol data item values instead of
 the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        451.0(4)
_cod_database_code               2001349