Alkynyl Contacts in 1β-Hydroxy-1α-propargyl-2α-(2-ethoxycarbonylvinyl)-2,4,4-trimethylcyclopentane
Lakshmi, S.; Subramanian, K.; Rajagopalan, K.; Koellner, G.; Steiner, Th.; Acta Crystallographica Section C 51 (1995) 2325–2327; doi:10.1107/S0108270195007499

data_2004143
_publ_section_title
;Alkynyl Contacts in
 1\b-Hydroxy-1\a-propargyl-2\a-(2-ethoxycarbonylvinyl)-2,4,4-trimethylcyclopentane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2325
_journal_page_last               2327
_journal_paper_doi               10.1107/S0108270195007499
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H24 O3'
_chemical_formula_weight         264.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90.40(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.526(6)
_cell_length_b                   10.815(5)
_cell_length_c                   17.547(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     1617.9(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2487
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -4.8
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      1.090
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2173
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2173
_reflns_number_total             2256
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            ka1125.cif
_cod_data_source_block           ka1125a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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_cell_volume        1618(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004143