A new <i>Cryptocarya</i> lactone
Deschamps, Jeffrey R.; George, Clifford; Flippen-Anderson, Judith L.; Spencer, Gayland; Acta Crystallographica Section E 57 (2001) o648–o649; doi:10.1107/S1600536801010273

data_2200535
_publ_section_title
;
 A new <i>Cryptocarya</i> lactone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o648
_journal_page_last               o649
_journal_paper_doi               10.1107/S1600536801010273
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.24720(10)
_cell_length_b                   5.25280(10)
_cell_length_c                   58.7260(10)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      56.4
_cell_measurement_theta_min      3.8
_cell_volume                     1617.04(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'XS (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .821
_diffrn_measured_fraction_theta_max .821
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Gobel optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            5150
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        56.4
_diffrn_reflns_theta_max         56.4
_diffrn_reflns_theta_min         3.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .726
_exptl_absorpt_correction_T_max  .937
_exptl_absorpt_correction_T_min  .712
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .84
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .09
_refine_diff_density_max         .44
_refine_diff_density_min         -.16
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .99
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1336P)^2^+0.581P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .164
_reflns_number_gt                2868
_reflns_number_total             2890
_reflns_observed_criterion       I>2\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6027.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:

'_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200535
_cod_database_fobs_code          2200535