#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009480
loop_
_publ_author_name
'Kido, M.'
'Kondo, K.'
'Yamashita, H.'
'Ogawa, H.'
_publ_section_title
;
 Structure of OPC-21268
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270193007358
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H31 N3 O4'
_chemical_formula_weight         449.55
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.50(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.768(6)
_cell_length_b                   8.958(3)
_cell_length_c                   17.243(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      6
_cell_measurement_theta_min      5
_cell_volume                     2375.2(13)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       18
_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            3486
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         1821
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ)²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1821
_reflns_number_total             3354
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1017.cif
_cod_data_source_block           oh1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambient temperature' was
changed to '295(2)' - the room/ambient temperature average [293;298]
in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambient temperature' was
changed to '295(2)' - the room/ambient temperature average [293;298]
in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2375.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .9113(2) .3714(3) .5217(2)
O(2) .6714(2) -.1466(3) .37760(10)
O(3) .49790(10) .2508(3) .05490(10)
O(4) .2134(2) .4542(4) -.2187(2)
N(1) .8656(2) .3699(4) .6291(2)
N(2) .6915(2) .0702(3) .4488(2)
N(3) .2941(2) .2717(4) -.2398(2)
C(2) .9159(2) .4253(5) .5889(3)
C(3) .9727(3) .5552(5) .6302(3)
C(4) .9300(3) .6570(5) .6721(3)
C(5) .9246(3) .6141(6) .8168(3)
C(6) .9093(3) .5227(7) .8731(3)
C(7) .8798(3) .3815(6) .8505(3)
C(8) .8637(2) .3288(5) .7697(2)
C(9) .9103(2) .5664(5) .7355(3)
C(10) .8793(2) .4219(4) .7126(2)
C(11) .7962(2) .2592(4) .5868(2)
C(12) .8295(3) .1087(5) .5718(3)
C(13) .7538(3) .0031(5) .5276(2)
C(15) .6565(2) .2132(5) .4615(2)
C(16) .7291(3) .3238(5) .5044(2)
C(17) .6588(2) -.0105(5) .3777(2)
C(19) .6105(2) .0682(4) .2959(2)
C(20) .5327(3) .0117(5) .2384(2)
C(21) .4918(3) .0713(5) .1580(2)
C(22) .5304(2) .1876(4) .1334(2)
C(23) .6078(2) .2469(5) .1901(2)
C(24) .6466(2) .1878(5) .2710(2)
C(26) .4199(3) .1894(5) -.0074(2)
C(27) .4007(3) .2643(5) -.0910(2)
C(28) .3176(3) .2033(5) -.1574(2)
C(30) .2406(3) .3879(5) -.2656(2)
C(31) .2141(5) .4317(8) -.3560(3)
H(11) .760(2) .353(4) .463(2)
H(3) .506(2) -.091(4) .251(2)
H(9) .863(2) .128(4) .534(2)
H(19) .452(2) .244(4) -.108(2)
H(10) .867(2) .061(4) .626(2)
H(22) .424(2) .076(4) -.011(2)
H(6) .610(2) .251(4) .395(2)
H(12) .703(2) .419(4) .518(2)
H(14) .723(2) -.023(4) .572(2)
H(24) .266(2) .227(4) -.136(2)
H(4) .433(2) .028(4) .119(2)
H(15) .968(3) .745(5) .703(2)
H(21) .364(2) .201(4) .014(2)
H(23) .322(2) .088(4) -.164(2)
H(5) .709(2) .238(4) .316(2)
H(20) .399(2) .376(4) -.085(2)
H(7) .625(2) .192(4) .501(2)
H(1) .844(2) .216(4) .756(2)
H(16) 1.032(3) .493(5) .667(2)
H(2) .875(2) .308(4) .900(2)
H(8) .760(2) .248(4) .630(2)
H(17) .992(3) .611(5) .592(2)
H(18) .867(3) .692(4) .619(2)
H(13) .774(2) -.091(4) .516(2)
H(25) .954(2) .721(5) .839(2)
H(27) .639(2) .336(4) .168(2)
H(26) .921(3) .569(5) .927(3)
H(28) .226(3) .534(6) -.363(3)
H(29) .243(3) .377(5) -.384(3)
H(30) .154(3) .425(6) -.386(3)
H(31) .314(2) .212(4) -.280(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(22) O(3) C(26) 118.0(3)
C(2) N(1) C(10) 120.0(4)
C(2) N(1) C(11) 120.7(3)
C(10) N(1) C(11) 119.4(3)
C(13) N(2) C(15) 113.5(4)
C(13) N(2) C(17) 120.4(4)
C(15) N(2) C(17) 124.7(4)
C(28) N(3) C(30) 122.8(4)
O(1) C(2) N(1) 120.8(4)
O(1) C(2) C(3) 123.0(4)
N(1) C(2) C(3) 116.2(4)
C(2) C(3) C(4) 111.4(4)
C(3) C(4) C(9) 107.9(4)
C(6) C(5) C(9) 121.6(5)
C(5) C(6) C(7) 120.2(5)
C(6) C(7) C(8) 120.4(5)
C(7) C(8) C(10) 119.3(5)
C(4) C(9) C(5) 124.7(5)
C(4) C(9) C(10) 117.5(4)
C(5) C(9) C(10) 117.8(5)
C(12) C(11) C(16) 111.2(4)
C(11) C(12) C(13) 110.3(4)
N(2) C(13) C(12) 110.6(4)
N(2) C(15) C(16) 110.8(4)
C(11) C(16) C(15) 110.8(4)
O(2) C(17) N(2) 121.7(4)
O(2) C(17) C(19) 119.5(4)
N(2) C(17) C(19) 118.7(4)
C(17) C(19) C(20) 120.4(4)
C(17) C(19) C(24) 121.4(4)
C(20) C(19) C(24) 117.8(4)
C(19) C(20) C(21) 121.7(4)
C(20) C(21) C(22) 119.5(4)
O(3) C(22) C(21) 124.6(4)
O(3) C(22) C(23) 115.7(4)
C(21) C(22) C(23) 119.8(4)
C(22) C(23) C(24) 119.7(4)
C(19) C(24) C(23) 121.4(4)
O(3) C(26) C(27) 109.3(4)
N(1) C(10) C(8) 120.8(4)
N(1) C(10) C(9) 118.5(4)
C(8) C(10) C(9) 120.7(4)
N(1) C(11) C(12) 114.1(3)
N(1) C(11) C(16) 110.3(3)
C(26) C(27) C(28) 110.3(4)
N(3) C(28) C(27) 113.5(4)
O(4) C(30) N(3) 122.5(4)
O(4) C(30) C(31) 121.8(5)
N(3) C(30) C(31) 115.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.229(5)
O(2) C(17) 1.237(5)
O(3) C(22) 1.365(4)
O(3) C(26) 1.431(5)
O(4) C(30) 1.227(5)
N(1) C(2) 1.382(5)
N(1) C(10) 1.441(5)
N(1) C(11) 1.480(5)
N(2) C(13) 1.472(5)
N(2) C(15) 1.461(5)
N(2) C(17) 1.338(5)
N(3) C(28) 1.450(5)
N(3) C(30) 1.330(5)
C(2) C(3) 1.493(6)
C(3) C(4) 1.510(7)
C(4) C(9) 1.500(6)
C(5) C(6) 1.370(7)
C(5) C(9) 1.391(6)
C(6) C(7) 1.357(7)
C(7) C(8) 1.392(6)
C(8) C(10) 1.392(5)
C(9) C(10) 1.393(6)
C(11) C(12) 1.520(6)
C(11) C(16) 1.532(6)
C(12) C(13) 1.523(6)
C(15) C(16) 1.514(6)
C(17) C(19) 1.494(5)
C(19) C(20) 1.382(6)
C(19) C(24) 1.381(6)
C(20) C(21) 1.386(6)
C(21) C(22) 1.379(6)
C(22) C(23) 1.381(5)
C(23) C(24) 1.388(5)
C(26) C(27) 1.504(6)
C(27) C(28) 1.509(6)
C(30) C(31) 1.494(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 114904
