Dalspinosin
Lakshmi, S.; Kumar, S.; Senthilselvan, J.; Subramanian, K.; Acta Crystallographica Section C 52 (1996) 2873–2875; doi:10.1107/S0108270196007652

data_2005608
_publ_section_title
;
 Dalspinosin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2873
_journal_page_last               2875
_journal_paper_doi               10.1107/S0108270196007652
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H16 O7'
_chemical_formula_weight         344.31
_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           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 94.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.752(1)
_cell_length_b                   8.711(2)
_cell_length_c                   16.646(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      34
_cell_measurement_theta_min      20
_cell_volume                     1554.5(4)
_computing_cell_refinement       'Enraf Nonius CAD-4 Software'
_computing_data_collection       'Enraf Nonius CAD-4 SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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  0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2888
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      1.472
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2732
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~^2^)+(0.0612P)^2^+0.5485P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          2116
_reflns_number_total             2732
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1027.cif
_cod_data_source_block           de1027a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005608