1β-Hydroxy-1α-propargyl-2β-methyl-2-(2-ethoxycarbonylvinyl)cycloheptane
Lakshmi, S.; Subramanian, K.; Rajagopalan, K.; Koellner, G.; Steiner, Th.; Acta Crystallographica Section C 51 (1995) 2327–2329; doi:10.1107/S0108270195005208

data_2004119
_publ_section_title
;
 1\b-Hydroxy-1\a-propargyl-2\b-methyl-2-(2-ethoxycarbonylvinyl)cycloheptane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2327
_journal_page_last               2329
_journal_paper_doi               10.1107/S0108270195005208
_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                 111.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.483(2)
_cell_length_b                   11.615(1)
_cell_length_c                   12.412(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      9
_cell_volume                     1540.9(4)
_computing_cell_refinement
;
CAD4 Software
;
_computing_data_collection
;
CAD4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
CAD4 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 scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     '1.542 (Ni filtered)'
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2387
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      1.137
_exptl_crystal_density_method    'flotation in water + KI'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1637
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1637
_reflns_number_total             2263
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            de1006.cif
_cod_data_source_block           de1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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        1540.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004119