Emmotin 2: (2<i>R</i>,3<i>S</i>)-2,6-Dihydroxy-3-(1-hydroxy-1-methylethyl)-8-methyl-1,2,3,4-tetrahydronaphthalene-5-carbaldehyde
De Simone, C. A.; Goulart, M. O. F.; Pereira, M. A.; Zukerman-Schpector, J.; Acta Crystallographica Section C 52 (1996) 117–118; doi:10.1107/S0108270195010158

data_2004437
_publ_section_title
;Emmotin 2:
 (2<i>R</i>,3<i>S</i>)-2,6-Dihydroxy-3-(1-hydroxy-1-methylethyl)-8-methyl-1,2,3,4-tetrahydronaphthalene-5-carbaldehyde
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              117
_journal_page_last               118
_journal_paper_doi               10.1107/S0108270195010158
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H20 O4'
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.32
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.851(1)
_cell_length_b                   10.563(2)
_cell_length_c                   12.933(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1345.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1468
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_number_parameters     173
_refine_ls_number_reflns         978
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|Fo|)+0.0005|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0493
_reflns_number_observed          978
_reflns_number_total             1378
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            sz1016.cif
_cod_data_source_block           sz1016a
_cod_depositor_comments
;
  Adding '_atom_site_type_symbol' tag to prevent confusion of
  'H' and 'Ho' atoms.

  Andrius Merkys
  2013-11-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|Fo|)+0.0005|Fo|^2^]'
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^(|Fo|)+0.0005|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1345.6(3)
_cod_database_code               2004437