Euniciniatin
Rodríguez, A. D.; González, E.; Huang, S. D.; Acta Crystallographica Section C 53 (1997) 311–313; doi:10.1107/S010827019601308X

data_2005995
_publ_contact_author
; Songping D. Huang
Department of Chemistry,
University of Puerto Rico,
P.O.Box 23346,
San Juan,
PR 00931,
USA
;
_publ_section_title
;
 Euniciniatin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              311
_journal_page_last               313
_journal_paper_doi               10.1107/S010827019601308X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.154(1)
_cell_length_b                   10.923(1)
_cell_length_c                   16.698(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     1852.0(3)
_computing_cell_refinement       'CAD4/PC software'
_computing_data_collection       'CAD4/PC software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2320
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       3.60273
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.584
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0672
_reflns_number_observed          1421
_reflns_number_total             2320
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1168.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H30 O3 '
_cod_database_code               2005995