5-Acetoxy-6-(1,1-dimethyl-2-propenyl)-2<i>H</i>-furo[2,3-<i>h</i>][1]benzopyran-2-one
Magotra, D. K.; Gupta, V. K.; Rajnikant; Goswami, K. N.; Gupta, B. D.; Acta Crystallographica Section C 51 (1995) 2637–2639; doi:10.1107/S0108270195008353

data_2004235
_publ_section_title
5-Acetoxy-6-(1,1-dimethyl-2-propenyl)-2<i>H</i>-furo[2,3-<i>h</i>][1]benzopyran-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2637
_journal_page_last               2639
_journal_paper_doi               10.1107/S0108270195008353
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16 O5'
_chemical_formula_weight         312.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90.64(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.238(1)
_cell_length_b                   10.959(1)
_cell_length_c                   15.168(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      7.2
_cell_volume                     1535.5(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2674
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'White transparent'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      1.349
_exptl_crystal_density_method    'flotation in CCl~4~ and hexane'
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.899
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1950
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         '-0.693 for H213'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~)^2^+(0.0815P)^2^+0.73P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.110
_reflns_number_observed          1950
_reflns_number_total             2437
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            de1003.cif
_cod_data_source_block           de1003a
_cod_original_cell_volume        1535.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004235