Functionalized hydrocarbons with condensed ring skeletons. XIII. A substituted 1-methyltricyclo[7.4.0.0^2,6^]tridec-7-ene
Michel, A. G.; Drouin, M.; Acta Crystallographica Section C 49 (1993) 1500–1502; doi:10.1107/S0108270193001726

data_2001455
_publ_contact_author
;
Pr. Andr\'e G. Michel
Laboratoire de Chimie Structurale et Mod\'elisation Mol\'eculaire
D\'epartement de chimie
Facult\'e des Sciences
Universit\'e de Sherbrooke
Sherbrooke, Qu\'ebec, Canada
J1K 2R1
;
_publ_section_title
;
 Functionalized hydrocarbons with condensed ring skeletons. XIII. A
 substituted 1-methyltricyclo[7.4.0.0^2,6^]tridec-7-ene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1500
_journal_page_last               1502
_journal_paper_doi               10.1107/S0108270193001726
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C17 H22 O6, H2 O'
_chemical_formula_sum            'C17 H24 O7'
_chemical_formula_weight         340.38
_chemical_name_systematic
; rel(1S,2R,4R,6S,9S,10R,11S)-4-methoxycarbonyl-1-methyl-tricyclo
[7.4.0.0^2,6^]tridec-7-ene-10,11-diol-4,2-carbolactone monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.443(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3138(5)
_cell_length_b                   10.6101(6)
_cell_length_c                   21.2238(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      30.00
_cell_volume                     1642.02(17)
_computing_cell_refinement       'TRUANG in NRCCAD '
_computing_data_collection
'DATCOL in NRCCAD (Le Page, White & Gabe, 1986)'
_computing_data_reduction
'DATRD2 in NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'DISANG, REPORT, TABLES, TORSHN in NRCVAX'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3365
_diffrn_reflns_theta_max         44.9
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .30
_refine_diff_density_max         .190
_refine_diff_density_min         -.210
_refine_ls_extinction_coef       .50(2)
_refine_ls_extinction_method     'Zachariasen (1963); Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1409
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weights based on counting statistics'
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          1409
_reflns_number_total             2111
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            cd1039.cif
_cod_data_source_block           sher001
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
-------------------------------------------------------------------------------
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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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:

'_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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 
;
_cod_original_sg_symbol_H-M      'P 21/A'
_cod_database_code               2001455