2-[(7<i>R</i>,9<i>S</i>,10<i>R</i>,12<i>E</i>)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5<i>H</i>-6-oxa-benzocyclododecen-7-yl]ethyl octanoate
Esser, Lothar; De Brabander, Jef K.; Acta Crystallographica Section E 58 (2002) o142–o144; doi:10.1107/S1600536802000466

data_2200930
_publ_section_title
;2-[(7<i>R</i>,9<i>S</i>,10<i>R</i>,12<i>E</i>)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5<i>H</i>-6-oxa-benzocyclododecen-7-yl]ethyl
 octanoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o142
_journal_page_last               o144
_journal_paper_doi               10.1107/S1600536802000466
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C26 H38 O6'
_chemical_formula_moiety         'C26 H38 O6'
_chemical_formula_sum            'C26 H38 O6'
_chemical_formula_weight         446.56
_chemical_name_common
;
 Octanoic acid derivative of a macrocyclic salicylate
;
_chemical_name_systematic
;
2-[(7R,9S,10R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5H-
6-oxa-benzocyclododecen-7-yl]ethyl octanoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8586(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7661(3)
_cell_length_b                   10.5226(2)
_cell_length_c                   16.8753(5)
_cell_measurement_reflns_used    16547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      .994
_cell_volume                     2590.77(11)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinoswki & Minor, 1997)'
_computing_molecular_graphics
'PLATON98 (Spek, 1999) and ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0270
_diffrn_reflns_av_sigmaI/netI    .0494
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7442
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .18
_refine_diff_density_max         .332
_refine_diff_density_min         -.385
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          .0745
_refine_ls_R_factor_gt           .0565
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1107P)^2^+0.3625P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1515
_refine_ls_wR_factor_ref         .1663
_reflns_number_gt                3198
_reflns_number_total             4045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200930
_cod_database_fobs_code          2200930