<i>cis</i>-3,5a-Dimethyl-1-oxo-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-6-yl Formate
Robinson, Paul D.; Hua, Duy H.; Chen, Yi; Meyers, Cal Y.; Acta Crystallographica Section C 53 (1997) 1642–1644; doi:10.1107/S0108270197008603

data_2006676
_publ_section_title
;<i>cis</i>-3,5a-Dimethyl-1-oxo-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-6-yl
 Formate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1642
_journal_page_last               1644
_journal_paper_doi               10.1107/S0108270197008603
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H16 O5'
_chemical_formula_sum            'C15 H16 O5'
_chemical_formula_weight         276.29
_chemical_name_systematic
;
cis-3,5a-Dimethyl-6-formyloxy-1H-5a,6,7,8,9-pentahydro-1-
oxopyrano[4,3-b][1]benzopyran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.08(2)
_cell_angle_beta                 107.800(10)
_cell_angle_gamma                92.57(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1708(14)
_cell_length_b                   10.6960(3)
_cell_length_c                   7.4317(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.08
_cell_measurement_theta_min      16.96
_cell_volume                     692.43(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
'TEXSAN PROCESS  (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'TEXSAN, ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN, SHELXL-93, PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS, SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'TEXSAN, SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 4\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2601
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3252(6)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular_fragment
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1209
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1619
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1343.cif
_cod_data_source_block           default
_cod_depositor_comments
;
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_cell_volume        692.4(3)
_cod_database_code               2006676