Archangelin
Magotra, D. K.; Gupta, V. K.; Rajnikant; Goswami, K. N.; Thappa, R. K.; Acta Crystallographica Section C 51 (1995) 2196–2198; doi:10.1107/S0108270195005506

data_2004069
_publ_section_title
;
 Archangelin
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2196
_journal_page_last               2198
_journal_paper_doi               10.1107/S0108270195005506
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H22 O4'
_chemical_formula_weight         338.4
_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                 115.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.732(2)
_cell_length_b                   24.375(4)
_cell_length_c                   12.027(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      8.1
_cell_volume                     1787.2(8)
_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)'
_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
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2944
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   0.679
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1938
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         '0.496 (for U~iso~ H232)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + (0.1588P)^2^ + 2.79P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.154
_reflns_number_observed          1938
_reflns_number_total             2695
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            vj1022.cif
_cod_data_source_block           vj1022a
_cod_original_cell_volume        1787.2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004069